id	sid	tid	token	lemma	pos
fx719k4450v	1	1	this	this	DET
fx719k4450v	1	2	dissertation	dissertation	NOUN
fx719k4450v	1	3	comprises	comprise	VERB
fx719k4450v	1	4	a	a	DET
fx719k4450v	1	5	body	body	NOUN
fx719k4450v	1	6	of	of	ADP
fx719k4450v	1	7	research	research	NOUN
fx719k4450v	1	8	in	in	ADP
fx719k4450v	1	9	the	the	DET
fx719k4450v	1	10	field	field	NOUN
fx719k4450v	1	11	of	of	ADP
fx719k4450v	1	12	classical	classical	ADJ
fx719k4450v	1	13	molecular	molecular	ADJ
fx719k4450v	1	14	simulations	simulation	NOUN
fx719k4450v	1	15	,	,	PUNCT
fx719k4450v	1	16	with	with	ADP
fx719k4450v	1	17	particular	particular	ADJ
fx719k4450v	1	18	emphasis	emphasis	NOUN
fx719k4450v	1	19	placed	place	VERB
fx719k4450v	1	20	on	on	ADP
fx719k4450v	1	21	the	the	DET
fx719k4450v	1	22	proper	proper	ADJ
fx719k4450v	1	23	depiction	depiction	NOUN
fx719k4450v	1	24	of	of	ADP
fx719k4450v	1	25	water	water	NOUN
fx719k4450v	1	26	.	.	PUNCT
fx719k4450v	2	1	it	it	PRON
fx719k4450v	2	2	is	be	AUX
fx719k4450v	2	3	arranged	arrange	VERB
fx719k4450v	2	4	such	such	ADJ
fx719k4450v	2	5	that	that	SCONJ
fx719k4450v	2	6	the	the	DET
fx719k4450v	2	7	techniques	technique	NOUN
fx719k4450v	2	8	and	and	CCONJ
fx719k4450v	2	9	models	model	NOUN
fx719k4450v	2	10	are	be	AUX
fx719k4450v	2	11	first	first	ADV
fx719k4450v	2	12	developed	develop	VERB
fx719k4450v	2	13	and	and	CCONJ
fx719k4450v	2	14	tested	test	VERB
fx719k4450v	2	15	before	before	ADP
fx719k4450v	2	16	being	be	AUX
fx719k4450v	2	17	applied	apply	VERB
fx719k4450v	2	18	and	and	CCONJ
fx719k4450v	2	19	compared	compare	VERB
fx719k4450v	2	20	with	with	ADP
fx719k4450v	2	21	experimental	experimental	ADJ
fx719k4450v	2	22	results	result	NOUN
fx719k4450v	2	23	.	.	PUNCT
fx719k4450v	3	1	accordingly	accordingly	ADV
fx719k4450v	3	2	,	,	PUNCT
fx719k4450v	3	3	the	the	DET
fx719k4450v	3	4	first	first	ADJ
fx719k4450v	3	5	chapter	chapter	NOUN
fx719k4450v	3	6	starts	start	VERB
fx719k4450v	3	7	by	by	ADP
fx719k4450v	3	8	introducing	introduce	VERB
fx719k4450v	3	9	the	the	DET
fx719k4450v	3	10	technique	technique	NOUN
fx719k4450v	3	11	of	of	ADP
fx719k4450v	3	12	molecular	molecular	ADJ
fx719k4450v	3	13	dynamics	dynamic	NOUN
fx719k4450v	3	14	and	and	CCONJ
fx719k4450v	3	15	discussing	discuss	VERB
fx719k4450v	3	16	technical	technical	ADJ
fx719k4450v	3	17	considerations	consideration	NOUN
fx719k4450v	3	18	needed	need	VERB
fx719k4450v	3	19	to	to	PART
fx719k4450v	3	20	correctly	correctly	ADV
fx719k4450v	3	21	perform	perform	VERB
fx719k4450v	3	22	molecular	molecular	ADJ
fx719k4450v	3	23	simulations	simulation	NOUN
fx719k4450v	3	24	.	.	PUNCT
fx719k4450v	4	1	the	the	DET
fx719k4450v	4	2	second	second	ADJ
fx719k4450v	4	3	chapter	chapter	NOUN
fx719k4450v	4	4	builds	build	VERB
fx719k4450v	4	5	on	on	ADP
fx719k4450v	4	6	these	these	DET
fx719k4450v	4	7	consideration	consideration	NOUN
fx719k4450v	4	8	aspects	aspect	NOUN
fx719k4450v	4	9	by	by	ADP
fx719k4450v	4	10	discussing	discuss	VERB
fx719k4450v	4	11	correction	correction	NOUN
fx719k4450v	4	12	techniques	technique	NOUN
fx719k4450v	4	13	for	for	ADP
fx719k4450v	4	14	handling	handle	VERB
fx719k4450v	4	15	long	long	ADV
fx719k4450v	4	16	-	-	PUNCT
fx719k4450v	4	17	ranged	range	VERB
fx719k4450v	4	18	electrostatic	electrostatic	ADJ
fx719k4450v	4	19	interactions	interaction	NOUN
fx719k4450v	4	20	.	.	PUNCT
fx719k4450v	5	1	particular	particular	ADJ
fx719k4450v	5	2	focus	focus	NOUN
fx719k4450v	5	3	is	be	AUX
fx719k4450v	5	4	placed	place	VERB
fx719k4450v	5	5	on	on	ADP
fx719k4450v	5	6	the	the	DET
fx719k4450v	5	7	damped	damp	VERB
fx719k4450v	5	8	shifted	shift	VERB
fx719k4450v	5	9	force	force	NOUN
fx719k4450v	5	10	(	(	PUNCT
fx719k4450v	5	11	sf	sf	NOUN
fx719k4450v	5	12	)	)	PUNCT
fx719k4450v	5	13	technique	technique	NOUN
fx719k4450v	5	14	,	,	PUNCT
fx719k4450v	5	15	and	and	CCONJ
fx719k4450v	5	16	it	it	PRON
fx719k4450v	5	17	is	be	AUX
fx719k4450v	5	18	shown	show	VERB
fx719k4450v	5	19	to	to	PART
fx719k4450v	5	20	be	be	AUX
fx719k4450v	5	21	nearly	nearly	ADV
fx719k4450v	5	22	equivalent	equivalent	ADJ
fx719k4450v	5	23	to	to	ADP
fx719k4450v	5	24	the	the	DET
fx719k4450v	5	25	ewald	ewald	PROPN
fx719k4450v	5	26	summation	summation	NOUN
fx719k4450v	5	27	in	in	ADP
fx719k4450v	5	28	simulations	simulation	NOUN
fx719k4450v	5	29	of	of	ADP
fx719k4450v	5	30	condensed	condensed	ADJ
fx719k4450v	5	31	phases	phase	NOUN
fx719k4450v	5	32	.	.	PUNCT
fx719k4450v	6	1	since	since	SCONJ
fx719k4450v	6	2	the	the	DET
fx719k4450v	6	3	sf	sf	NOUN
fx719k4450v	6	4	technique	technique	NOUN
fx719k4450v	6	5	is	be	AUX
fx719k4450v	6	6	pairwise	pairwise	NOUN
fx719k4450v	6	7	,	,	PUNCT
fx719k4450v	6	8	it	it	PRON
fx719k4450v	6	9	scales	scale	VERB
fx719k4450v	6	10	as	as	ADP
fx719k4450v	6	11	o(n	o(n	NUM
fx719k4450v	6	12	)	)	PUNCT
fx719k4450v	6	13	and	and	CCONJ
fx719k4450v	6	14	lacks	lack	VERB
fx719k4450v	6	15	periodicity	periodicity	NOUN
fx719k4450v	6	16	artifacts	artifact	NOUN
fx719k4450v	6	17	.	.	PUNCT
fx719k4450v	7	1	this	this	DET
fx719k4450v	7	2	technique	technique	NOUN
fx719k4450v	7	3	is	be	AUX
fx719k4450v	7	4	extended	extend	VERB
fx719k4450v	7	5	to	to	PART
fx719k4450v	7	6	include	include	VERB
fx719k4450v	7	7	point	point	NOUN
fx719k4450v	7	8	-	-	PUNCT
fx719k4450v	7	9	multipoles	multipole	NOUN
fx719k4450v	7	10	,	,	PUNCT
fx719k4450v	7	11	and	and	CCONJ
fx719k4450v	7	12	optimal	optimal	ADJ
fx719k4450v	7	13	damping	damp	VERB
fx719k4450v	7	14	parameters	parameter	NOUN
fx719k4450v	7	15	are	be	AUX
fx719k4450v	7	16	determined	determined	ADJ
fx719k4450v	7	17	to	to	PART
fx719k4450v	7	18	ensure	ensure	VERB
fx719k4450v	7	19	proper	proper	ADJ
fx719k4450v	7	20	depiction	depiction	NOUN
fx719k4450v	7	21	of	of	ADP
fx719k4450v	7	22	the	the	DET
fx719k4450v	7	23	dielectric	dielectric	ADJ
fx719k4450v	7	24	behavior	behavior	NOUN
fx719k4450v	7	25	of	of	ADP
fx719k4450v	7	26	molecular	molecular	ADJ
fx719k4450v	7	27	systems	system	NOUN
fx719k4450v	7	28	.	.	PUNCT
fx719k4450v	8	1	the	the	DET
fx719k4450v	8	2	third	third	ADJ
fx719k4450v	8	3	chapter	chapter	NOUN
fx719k4450v	8	4	applies	apply	VERB
fx719k4450v	8	5	the	the	DET
fx719k4450v	8	6	above	above	ADJ
fx719k4450v	8	7	techniques	technique	NOUN
fx719k4450v	8	8	and	and	CCONJ
fx719k4450v	8	9	focuses	focus	VERB
fx719k4450v	8	10	on	on	ADP
fx719k4450v	8	11	water	water	NOUN
fx719k4450v	8	12	model	model	NOUN
fx719k4450v	8	13	development	development	NOUN
fx719k4450v	8	14	,	,	PUNCT
fx719k4450v	8	15	specifically	specifically	ADV
fx719k4450v	8	16	the	the	DET
fx719k4450v	8	17	single	single	ADJ
fx719k4450v	8	18	-	-	PUNCT
fx719k4450v	8	19	point	point	NOUN
fx719k4450v	8	20	soft	soft	ADJ
fx719k4450v	8	21	sticky	sticky	ADJ
fx719k4450v	8	22	dipole	dipole	NOUN
fx719k4450v	8	23	(	(	PUNCT
fx719k4450v	8	24	ssd	ssd	NOUN
fx719k4450v	8	25	)	)	PUNCT
fx719k4450v	8	26	model	model	NOUN
fx719k4450v	8	27	.	.	PUNCT
fx719k4450v	9	1	in	in	ADP
fx719k4450v	9	2	order	order	NOUN
fx719k4450v	9	3	to	to	PART
fx719k4450v	9	4	better	well	ADV
fx719k4450v	9	5	depict	depict	VERB
fx719k4450v	9	6	water	water	NOUN
fx719k4450v	9	7	with	with	ADP
fx719k4450v	9	8	ssd	ssd	NOUN
fx719k4450v	9	9	in	in	ADP
fx719k4450v	9	10	computer	computer	NOUN
fx719k4450v	9	11	simulations	simulation	NOUN
fx719k4450v	9	12	,	,	PUNCT
fx719k4450v	9	13	it	it	PRON
fx719k4450v	9	14	needed	need	VERB
fx719k4450v	9	15	to	to	PART
fx719k4450v	9	16	be	be	AUX
fx719k4450v	9	17	reparametrized	reparametrize	VERB
fx719k4450v	9	18	,	,	PUNCT
fx719k4450v	9	19	resulting	result	VERB
fx719k4450v	9	20	in	in	ADP
fx719k4450v	9	21	ssd	ssd	PROPN
fx719k4450v	9	22	/	/	SYM
fx719k4450v	9	23	rf	rf	PROPN
fx719k4450v	9	24	and	and	CCONJ
fx719k4450v	9	25	ssd	ssd	PROPN
fx719k4450v	9	26	/	/	SYM
fx719k4450v	9	27	e	e	NOUN
fx719k4450v	9	28	,	,	PUNCT
fx719k4450v	9	29	new	new	ADJ
fx719k4450v	9	30	variants	variant	NOUN
fx719k4450v	9	31	optimized	optimize	VERB
fx719k4450v	9	32	for	for	ADP
fx719k4450v	9	33	simulations	simulation	NOUN
fx719k4450v	9	34	with	with	ADP
fx719k4450v	9	35	and	and	CCONJ
fx719k4450v	9	36	without	without	ADP
fx719k4450v	9	37	a	a	DET
fx719k4450v	9	38	reaction	reaction	NOUN
fx719k4450v	9	39	field	field	NOUN
fx719k4450v	9	40	correction	correction	NOUN
fx719k4450v	9	41	.	.	PUNCT
fx719k4450v	10	1	these	these	DET
fx719k4450v	10	2	new	new	ADJ
fx719k4450v	10	3	single	single	ADJ
fx719k4450v	10	4	-	-	PUNCT
fx719k4450v	10	5	point	point	NOUN
fx719k4450v	10	6	models	model	NOUN
fx719k4450v	10	7	are	be	AUX
fx719k4450v	10	8	more	more	ADV
fx719k4450v	10	9	efficient	efficient	ADJ
fx719k4450v	10	10	than	than	ADP
fx719k4450v	10	11	the	the	DET
fx719k4450v	10	12	more	more	ADV
fx719k4450v	10	13	common	common	ADJ
fx719k4450v	10	14	multi	multi	ADJ
fx719k4450v	10	15	-	-	ADJ
fx719k4450v	10	16	point	point	NOUN
fx719k4450v	10	17	models	model	NOUN
fx719k4450v	10	18	and	and	CCONJ
fx719k4450v	10	19	better	well	ADV
fx719k4450v	10	20	capture	capture	VERB
fx719k4450v	10	21	the	the	DET
fx719k4450v	10	22	dynamic	dynamic	ADJ
fx719k4450v	10	23	properties	property	NOUN
fx719k4450v	10	24	of	of	ADP
fx719k4450v	10	25	water	water	NOUN
fx719k4450v	10	26	.	.	PUNCT
fx719k4450v	11	1	ssd	ssd	PROPN
fx719k4450v	11	2	/	/	SYM
fx719k4450v	11	3	rf	rf	PROPN
fx719k4450v	11	4	can	can	AUX
fx719k4450v	11	5	be	be	AUX
fx719k4450v	11	6	used	use	VERB
fx719k4450v	11	7	with	with	ADP
fx719k4450v	11	8	damped	damp	VERB
fx719k4450v	11	9	sf	sf	NOUN
fx719k4450v	11	10	through	through	ADP
fx719k4450v	11	11	the	the	DET
fx719k4450v	11	12	multipolar	multipolar	ADJ
fx719k4450v	11	13	extension	extension	NOUN
fx719k4450v	11	14	described	describe	VERB
fx719k4450v	11	15	in	in	ADP
fx719k4450v	11	16	the	the	DET
fx719k4450v	11	17	previous	previous	ADJ
fx719k4450v	11	18	chapter	chapter	NOUN
fx719k4450v	11	19	.	.	PUNCT
fx719k4450v	12	1	the	the	DET
fx719k4450v	12	2	final	final	ADJ
fx719k4450v	12	3	chapter	chapter	NOUN
fx719k4450v	12	4	deals	deal	NOUN
fx719k4450v	12	5	with	with	ADP
fx719k4450v	12	6	a	a	DET
fx719k4450v	12	7	unique	unique	ADJ
fx719k4450v	12	8	polymorph	polymorph	NOUN
fx719k4450v	12	9	of	of	ADP
fx719k4450v	12	10	ice	ice	NOUN
fx719k4450v	12	11	that	that	PRON
fx719k4450v	12	12	was	be	AUX
fx719k4450v	12	13	discovered	discover	VERB
fx719k4450v	12	14	while	while	SCONJ
fx719k4450v	12	15	performing	perform	VERB
fx719k4450v	12	16	simulations	simulation	NOUN
fx719k4450v	12	17	with	with	ADP
fx719k4450v	12	18	the	the	DET
fx719k4450v	12	19	ssd	ssd	NOUN
fx719k4450v	12	20	models	model	NOUN
fx719k4450v	12	21	.	.	PUNCT
fx719k4450v	13	1	this	this	DET
fx719k4450v	13	2	form	form	NOUN
fx719k4450v	13	3	of	of	ADP
fx719k4450v	13	4	ice	ice	NOUN
fx719k4450v	13	5	,	,	PUNCT
fx719k4450v	13	6	called	call	VERB
fx719k4450v	13	7	imaginary	imaginary	ADJ
fx719k4450v	13	8	ice	ice	NOUN
fx719k4450v	13	9	(	(	PUNCT
fx719k4450v	13	10	ice	ice	NOUN
fx719k4450v	13	11	-	-	PUNCT
fx719k4450v	13	12	i	i	NOUN
fx719k4450v	13	13	)	)	PUNCT
fx719k4450v	13	14	,	,	PUNCT
fx719k4450v	13	15	has	have	VERB
fx719k4450v	13	16	a	a	DET
fx719k4450v	13	17	low	low	ADJ
fx719k4450v	13	18	-	-	PUNCT
fx719k4450v	13	19	density	density	NOUN
fx719k4450v	13	20	structure	structure	NOUN
fx719k4450v	13	21	which	which	PRON
fx719k4450v	13	22	is	be	AUX
fx719k4450v	13	23	different	different	ADJ
fx719k4450v	13	24	from	from	ADP
fx719k4450v	13	25	any	any	DET
fx719k4450v	13	26	previously	previously	ADV
fx719k4450v	13	27	known	know	VERB
fx719k4450v	13	28	ice	ice	NOUN
fx719k4450v	13	29	polymorph	polymorph	NOUN
fx719k4450v	13	30	.	.	PUNCT
fx719k4450v	14	1	the	the	DET
fx719k4450v	14	2	free	free	ADJ
fx719k4450v	14	3	energy	energy	NOUN
fx719k4450v	14	4	analysis	analysis	NOUN
fx719k4450v	14	5	discussed	discuss	VERB
fx719k4450v	14	6	here	here	ADV
fx719k4450v	14	7	shows	show	VERB
fx719k4450v	14	8	that	that	SCONJ
fx719k4450v	14	9	it	it	PRON
fx719k4450v	14	10	is	be	AUX
fx719k4450v	14	11	the	the	DET
fx719k4450v	14	12	thermodynamically	thermodynamically	ADV
fx719k4450v	14	13	preferred	prefer	VERB
fx719k4450v	14	14	form	form	NOUN
fx719k4450v	14	15	of	of	ADP
fx719k4450v	14	16	ice	ice	NOUN
fx719k4450v	14	17	for	for	ADP
fx719k4450v	14	18	both	both	CCONJ
fx719k4450v	14	19	the	the	DET
fx719k4450v	14	20	single	single	ADJ
fx719k4450v	14	21	-	-	PUNCT
fx719k4450v	14	22	point	point	NOUN
fx719k4450v	14	23	and	and	CCONJ
fx719k4450v	14	24	commonly	commonly	ADV
fx719k4450v	14	25	used	use	VERB
fx719k4450v	14	26	multi	multi	ADJ
fx719k4450v	14	27	-	-	ADJ
fx719k4450v	14	28	point	point	NOUN
fx719k4450v	14	29	water	water	NOUN
fx719k4450v	14	30	models	model	NOUN
fx719k4450v	14	31	.	.	PUNCT
fx719k4450v	15	1	including	include	VERB
fx719k4450v	15	2	electrostatic	electrostatic	ADJ
fx719k4450v	15	3	corrections	correction	NOUN
fx719k4450v	15	4	is	be	AUX
fx719k4450v	15	5	necessary	necessary	ADJ
fx719k4450v	15	6	to	to	PART
fx719k4450v	15	7	obtain	obtain	VERB
fx719k4450v	15	8	more	more	ADV
fx719k4450v	15	9	realistic	realistic	ADJ
fx719k4450v	15	10	results	result	NOUN
fx719k4450v	15	11	;	;	PUNCT
fx719k4450v	15	12	however	however	ADV
fx719k4450v	15	13	,	,	PUNCT
fx719k4450v	15	14	the	the	DET
fx719k4450v	15	15	free	free	ADJ
fx719k4450v	15	16	energies	energy	NOUN
fx719k4450v	15	17	of	of	ADP
fx719k4450v	15	18	the	the	DET
fx719k4450v	15	19	studied	study	VERB
fx719k4450v	15	20	polymorphs	polymorph	NOUN
fx719k4450v	15	21	are	be	AUX
fx719k4450v	15	22	typically	typically	ADV
fx719k4450v	15	23	so	so	ADV
fx719k4450v	15	24	similar	similar	ADJ
fx719k4450v	15	25	that	that	DET
fx719k4450v	15	26	system	system	NOUN
fx719k4450v	15	27	properties	property	NOUN
fx719k4450v	15	28	,	,	PUNCT
fx719k4450v	15	29	like	like	ADP
fx719k4450v	15	30	the	the	DET
fx719k4450v	15	31	volume	volume	NOUN
fx719k4450v	15	32	in	in	ADP
fx719k4450v	15	33	nvt	nvt	NOUN
fx719k4450v	15	34	simulations	simulation	NOUN
fx719k4450v	15	35	,	,	PUNCT
fx719k4450v	15	36	can	can	AUX
fx719k4450v	15	37	directly	directly	ADV
fx719k4450v	15	38	influence	influence	VERB
fx719k4450v	15	39	the	the	DET
fx719k4450v	15	40	ice	ice	NOUN
fx719k4450v	15	41	polymorph	polymorph	NOUN
fx719k4450v	15	42	expressed	express	VERB
fx719k4450v	15	43	.	.	PUNCT