1#CPQA DEPENDS N3dye_geoopt.inp
2
3&FORCE_EVAL
4  METHOD FIST
5  &MM
6    &PRINT
7      &DIPOLE
8      &END
9    &END
10    &FORCEFIELD
11      parm_file_name ../sample_pot/N3_dye.pot
12      parmtype CHM
13     &CHARGE
14        ATOM O
15        CHARGE -0.536000000
16     &END CHARGE
17     &CHARGE
18        ATOM OH
19        CHARGE -0.595000000
20     &END CHARGE
21     &CHARGE
22        ATOM C
23        CHARGE 0.622000000
24     &END CHARGE
25     &CHARGE
26        ATOM HO
27        CHARGE 0.446000000
28     &END CHARGE
29     &CHARGE
30        ATOM Ca1
31        CHARGE 0.220000000
32     &END CHARGE
33     &CHARGE
34        ATOM Ca2
35        CHARGE -0.427000000
36     &END CHARGE
37     &CHARGE
38        ATOM Ca3
39        CHARGE -0.312000000
40     &END CHARGE
41     &CHARGE
42        ATOM Ha1
43        CHARGE 0.185000000
44     &END CHARGE
45     &CHARGE
46        ATOM Ha2
47        CHARGE 0.157000000
48     &END CHARGE
49     &CHARGE
50        ATOM Ca4
51        CHARGE 0.268000000
52     &END CHARGE
53     &CHARGE
54        ATOM H4
55        CHARGE 0.086000000
56     &END CHARGE
57     &CHARGE
58        ATOM Nb
59        CHARGE -0.529000000
60     &END CHARGE
61     &CHARGE
62        ATOM Nt
63        CHARGE -0.529000000
64     &END CHARGE
65     &CHARGE
66        ATOM Ca5
67        CHARGE 0.415000000
68     &END CHARGE
69     &CHARGE
70        ATOM N2
71        CHARGE -0.722000000
72     &END CHARGE
73     &CHARGE
74        ATOM C1
75        CHARGE 0.417000000
76     &END CHARGE
77     &CHARGE
78        ATOM S2
79        CHARGE -0.6950000000
80     &END CHARGE
81     &CHARGE
82        ATOM Ru
83        CHARGE 2.000000000
84     &END CHARGE
85    &END FORCEFIELD
86    &POISSON
87      &EWALD
88        EWALD_TYPE pme
89        ALPHA .44
90        NS_MAX 25
91      &END EWALD
92    &END POISSON
93  &END MM
94  &SUBSYS
95    &CELL
96      ABC 16.955 16.955 16.955
97    &END CELL
98    &TOPOLOGY
99       CONNECTIVITY PSF
100	CONN_FILE_NAME ../sample_psf/N3_dye.psf
101!        &GENERATE
102!          BONDPARM COVALENT
103!          BONDLENGTH_MAX 2.1
104!CREATE_MOLECULES
105!        &END
106!        &DUMP_PSF
107!        &END
108     &END
109     &COORD
110O -6.9325064474 0.2249287951 -0.4043842355
111HO -7.7408217909 -1.1428174991 1.1948323965
112C -6.2423440895 -0.4634185725 0.3248893947
113OH -6.7745233954 -1.2523683003 1.2162819768
114Ca1 -4.7484783155 -0.4777550083 0.2555433681
115Ca3 -3.9885342959 -1.2860259381 1.1083428215
116Ha2 -4.4669191393 -1.9228689671 1.8543804277
117Ca4 -2.5923834638 -1.2402974634 1.0042535073
118H4 -1.9564712018 -1.8321178933 1.6573419385
119Nb -1.9306698969 -0.4615738344 0.0999616457
120Ca5 -2.6881130967 0.3399976535 -0.7123213503
121Ca2 -4.1002998249 0.3424948397 -0.6717178096
122Ha1 -4.7121722853 0.9771931837 -1.3079560550
123Ca5 -1.9425517766 1.1528020044 -1.5627380547
124Ca2 -2.5334330709 2.0533718362 -2.4702072074
125Ha1 -3.6099275872 2.1606607812 -2.5700755248
126Ca1 -1.7013643948 2.8616046265 -3.2519777986
127C -2.2670102280 3.8415557543 -4.2210373289
128OH -3.5679035754 3.8764201598 -4.3066860155
129O -1.5648959137 4.5615026137 -4.8966055009
130Ca3 -0.3153559384 2.7614908003 -3.1204256073
131Ha2 0.3413595705 3.3989765046 -3.7165603082
132Ca4 0.1992874981 1.8381148516 -2.2050001790
133H4 1.2685880527 1.7267924956 -2.0525832844
134Nt -0.5806228495 1.0166129383 -1.4459457696
135Ru 0.0815958337 -0.2614074219 -0.0238939637
136N2 0.4040513995 -1.6166310756 1.4224776225
137C1 0.6127089401 -2.5158020097 2.2242372688
138S2 0.8609382531 -3.7352434824 3.2365900720
139N2 0.1196897998 0.8545121426 1.6446006207
140C1 0.1049995943 1.6192367265 2.5981912848
141S2 0.0939715652 2.6670635273 3.8128596866
142Nt 0.3678959739 -1.2956265223 -1.7391335544
143Ca4 -0.5789681409 -2.0024655769 -2.4211376978
144H4 -1.5826240582 -1.9379633140 -2.0120771908
145Ca3 -0.3056912368 -2.7588693931 -3.5663050982
146Ha2 -1.0955166884 -3.3042758079 -4.0855447105
147Ca1 1.0152611571 -2.8096711511 -4.0223078400
148C 1.3969284077 -3.5887110958 -5.2335522659
149O 2.5423991649 -3.6401967696 -5.6272225529
150HO 8.0211836312 0.5030075118 -0.6086785591
151OH 0.4272413834 -4.2031271205 -5.8500918190
152Ca2 2.0135950761 -2.1231751813 -3.3302311367
153Ha1 3.0348094770 -2.1973703370 -3.6981408032
154Ca5 1.6640911479 -1.3859280369 -2.1832112108
155Ca5 2.6007380325 -0.7033632207 -1.4104556628
156Ca2 3.9815867066 -0.6970079519 -1.6974062635
157Ha1 4.4112962366 -1.2172089934 -2.5504109154
158Ca1 4.8513292481 -0.0321927172 -0.8287389430
159C 6.3166095488 -0.0585325690 -1.1221979305
160O 6.7612464262 -0.6297618927 -2.0953004302
161OH 7.0969289182 0.5479028236 -0.2686554776
162Ca3 4.3345018843 0.6249118840 0.2920288748
163Ha2 4.9933291181 1.1396621203 0.9930256362
164Ca4 2.9485059251 0.5857918272 0.5058736772
165H4 2.4949032356 1.0621834864 1.3712573711
166Nb 2.0730876452 -0.0472211481 -0.3305101342
167HO 0.8140727184 -4.6387236809 -6.6325738090
168HO -3.7887646613 4.5419511950 -4.9829484802
169 &END COORD
170    &KIND O
171       ELEMENT O
172    &END KIND
173    &KIND H4
174       ELEMENT H
175    &END KIND
176    &KIND Ca1
177       ELEMENT C
178    &END KIND
179    &KIND OH
180       ELEMENT O
181    &END KIND
182    &KIND Ca2
183       ELEMENT C
184    &END KIND
185    &KIND Ca3
186       ELEMENT C
187    &END KIND
188    &KIND Ha1
189       ELEMENT H
190    &END KIND
191    &KIND Ca4
192       ELEMENT C
193    &END KIND
194    &KIND Ha2
195       ELEMENT H
196    &END KIND
197    &KIND Nb
198       ELEMENT N
199    &END KIND
200    &KIND Ca5
201       ELEMENT C
202    &END KIND
203    &KIND C1
204       ELEMENT C
205    &END KIND
206    &KIND s2
207       ELEMENT S
208    &END KIND
209    &KIND ru
210       ELEMENT Ru
211    &END KIND
212    &KIND Nt
213       ELEMENT N
214    &END KIND
215    &KIND N2
216       ELEMENT N
217    &END KIND
218  &END SUBSYS
219
220&END FORCE_EVAL
221&GLOBAL
222  PROJECT bfgs_guess
223 RUN_TYPE NORMAL_MODES
224!  RUN_TYPE GEO_OPT
225&END GLOBAL
226&MOTION
227  &GEO_OPT
228      MAX_ITER 20000
229      OPTIMIZER BFGS
230      MAX_DR 0.0001
231  &END
232  &PRINT
233     &RESTART OFF
234     &END
235     &RESTART_HISTORY OFF
236     &END
237  &END
238  &MD
239    ENSEMBLE NVT
240    STEPS 1000
241    TIMESTEP 0.05
242    TEMPERATURE 30
243    &THERMOSTAT
244	&NOSE
245	   TIMECON 50
246        &END
247    &END
248  &END MD
249&END MOTION
250&VIBRATIONAL_ANALYSIS
251   NPROC_REP 4
252   DX 0.01
253   INTENSITIES
254   &PRINT
255      &PROGRAM_RUN_INFO ON
256      &END
257   &END
258   &MODE_SELECTIVE
259     FREQUENCY 1510
260     INITIAL_GUESS BFGS_HESS
261     RESTART_FILE_NAME N3_dye-geoopt-BFGS.Hessian
262   &END
263&END
264
265