<html><head><style type="text/css"><!-- DIV {margin:0px;} --></style></head><body><div style="font-family:times new roman, new york, times, serif;font-size:12pt"><DIV>Hi,</DIV>
<DIV> </DIV>
<DIV>really the problem was with the order, but now i have another problem (below). I have already read the chapter 5, but i didn't fix my problem. I would like to use an archive .itp for the butanol, although i use the tip3p for water in the system (mixture water-butanol), I want use different parameters for nonbonded interactions between water-butanol (because were parametrized specifically for these interactions). How can I do that? My atual archive .top is more below.</DIV>
<DIV> </DIV>
<DIV>Archive .top: </DIV>
<DIV> </DIV>
<DIV> [ defaults ]<BR>; nbfunc comb-rule gen-pairs fudgeLJ fudgeQQ<BR> 1 3 yes 0.5 0.5</DIV>
<DIV> </DIV>
<DIV> [ atomtypes ]<BR>; name at.num mass charge ptype V(c6) W(c12)<BR> Hb 1 1.0080 0.38 A 0.4149611E-07 0.9737356E-04<BR> O 8 15.9994 -0.66 A 0.9722461E-06 0.1247853E-02<BR> C 6 12.0110 0.40 A 0.4895634E-05 0.2791672E-02<BR> C 6 12.0110 -0.22 A 0.4895634E-05 0.2791672E-02 <BR> C 6 12.0110 -0.33 A 0.4895634E-05 0.2791672E-02<BR> H 1 1.0080
-0.06 A 0.4415162E-06 0.5131711E-03<BR> H 1 1.0080 0.11 A 0.4415162E-06 0.5131711E-03</DIV>
<DIV> </DIV>
<DIV> [ bondtype ] <BR>; ai aj funct c0 c1 <BR> Hb O 1 0.10900
462750.4 <BR> O C 1 0.14300 376560.0 <BR> C C 1 0.15300 265265.6 <BR>
H C 1 0.10800 284512.0</DIV>
<DIV> </DIV>
<DIV> [ angletype ] <BR>; ai aj ak func c0 c1 <BR> C O Hb 1 108.000
460.240 <BR> C C O 1 108.000 418.400 <BR> C C C 1 112.000 488.273 <BR> H C H
1 109.470 292.000</DIV>
<DIV> </DIV>
<DIV>[ moleculetype ] <BR>; name nrexcl <BR>BuOH
3 <BR> <BR> [ atoms
] <BR>; nr type resnr residu atom cgnr charge mass<BR> 1 Hb 1 BuOH HO 1 0.38 1.0080 <BR> 2
O 1 BuOH OH 1 -0.66 15.9994 <BR> 3 C 1 BuOH CA 1 0.40 12.0110 <BR> 4 C 1 BuOH CB 1 -0.22 12.0110 <BR> 5 C 1 BuOH CC
1 -0.22 12.0110 <BR> 6 C 1 BuOH CD 1 -0.33 12.0110 <BR> 7 H 1 BuOH HA 1 -0.06 1.0080 <BR> 8 H 1 BuOH Hb 1 -0.06
1.0080 <BR> 9 H 1 BuOH HC 1 0.11 1.0080 <BR> 10 H 1 BuOH HD 1 0.11 1.0080 <BR> 11 H 1 BuOH HE 1 0.11 1.0080
<BR> 12 H 1 BuOH HF 1 0.11 1.0080 <BR> 13 H 1 BuOH HG 1 0.11 1.0080 <BR> 14 H 1 BuOH HF 1 0.11 1.0080 <BR> 15 H 1
BuOH HG 1 0.11 1.0080 </DIV>
<DIV> </DIV>
<DIV> [ dihedrals ] <BR> 1 2 3 4 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000<BR> 2 3 4 5 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000<BR> 3 4 5 6 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000</DIV>
<DIV> </DIV>
<DIV>; Include forcefield parameters <BR>;#include "oplsaa.ff/forcefield.itp" </DIV>
<DIV> </DIV>
<DIV>; Include forcefield parameters <BR>#include "oplsaa.ff/tip3p.itp" </DIV>
<DIV> </DIV>
<DIV> [ nonbond_params ]<BR>; i j func V(c6) W(c12)<BR> H H 1 0.4149611E-07 0.9737356E-04<BR> H HW 1 0.4149611E-07 0.9737356E-04<BR> H C 1 0.4415162E-06 0.5131711E-03<BR> H O 1 0.1927397E-06 0.3416812E-03<BR> H OW 1 0.1927397E-06 0.3416812E-03<BR> H Hb 1 0.4149611E-07 0.9737356E-04<BR> HW HW 1 0.0000000E+00 0.0000000E+00<BR> HW C 1 0.4415162E-06 0.5131711E-03<BR> HW O
1 0.0000000E+00 0.0000000E+00<BR> HW OW 1 0.0000000E+00 0.0000000E+00<BR> HW Hb 1 0.4149611E-07 0.9737356E-04<BR> C C 1 0.4895634E-05 0.2791672E-02<BR> C O 1 0.2159724E-05 0.1866537E-02<BR> C OW 1 0.2159724E-05 0.1866537E-02<BR> C Hb 1 0.4415162E-06 0.5131711E-03<BR> O O 1 0.9722461E-06 0.1247853E-02<BR> O OW 1 0.1562282E-05 0.1785000E-02<BR> O Hb 1 0.0000000E+00
0.0000000E+00<BR> OW OW 1 0.2510400E-05 0.2552000E-02<BR> OW Hb 1 0.0000000E+00 0.0000000E+00<BR> Hb Hb 1 0.4149611E-07 0.9737356E-04</DIV>
<DIV> </DIV>
<DIV> [ system ]<BR> ; Name<BR> BuOH in water</DIV>
<DIV> </DIV>
<DIV> [ molecules ]<BR> ; Compound #mols<BR> BuOH 343<BR> SOL 185<BR></DIV>
<DIV> </DIV>
<DIV>Error with grompp:</DIV>
<DIV> </DIV>
<DIV>WARNING 1 [file BuOHaa.top, line 27]:<BR> Overriding atomtype C</DIV>
<DIV><BR>WARNING 2 [file BuOHaa.top, line 28]:<BR> Overriding atomtype C</DIV>
<DIV><BR>WARNING 3 [file BuOHaa.top, line 30]:<BR> Overriding atomtype H</DIV>
<DIV><BR>ERROR 1 [file BuOHaa.top, line 32]:<BR> Invalid directive bondtype</DIV>
<DIV><BR>WARNING 4 [file BuOHaa.top, line 34]:<BR> Too few parameters on line (source file toppush.c, line 246)</DIV>
<DIV><BR>WARNING 5 [file BuOHaa.top, line 35]:<BR> Too few parameters on line (source file toppush.c, line 246)</DIV>
<DIV><BR>WARNING 6 [file BuOHaa.top, line 36]:<BR> Too few parameters on line (source file toppush.c, line 246)</DIV>
<DIV><BR>WARNING 7 [file BuOHaa.top, line 37]:<BR> Too few parameters on line (source file toppush.c, line 246)</DIV>
<DIV><BR>ERROR 2 [file BuOHaa.top, line 39]:<BR> Invalid directive angletype</DIV>
<DIV><BR>WARNING 8 [file BuOHaa.top, line 41]:<BR> Too few parameters on line (source file toppush.c, line 315)</DIV>
<DIV><BR>WARNING 9 [file BuOHaa.top, line 42]:<BR> Too few parameters on line (source file toppush.c, line 315)</DIV>
<DIV><BR>WARNING 10 [file BuOHaa.top, line 43]:<BR> Too few parameters on line (source file toppush.c, line 315)</DIV>
<DIV><BR>WARNING 11 [file BuOHaa.top, line 44]:<BR> Too few parameters on line (source file toppush.c, line 315)</DIV>
<DIV>Generated 10 of the 10 non-bonded parameter combinations<BR>Generating 1-4 interactions: fudge = 0.5<BR>Generated 10 of the 10 1-4 parameter combinations</DIV>
<DIV>-------------------------------------------------------<BR>Program grompp, VERSION 4.5.4<BR>Source code file: toppush.c, line: 1166</DIV>
<DIV>Fatal error:<BR>Atomtype opls_111 not found<BR></DIV>
<DIV>Thanks,</DIV>
<DIV> </DIV>
<DIV>Juliana Angeiras B. da Silva.</DIV>
<DIV>Laboratório de Química Teórica e Computacional</DIV>
<DIV>Departamento de Química Fundamental</DIV>
<DIV>Universidade Federal de Pernambuco</DIV>
<DIV>Recife, PE - Brasil.<BR></DIV>
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<B><SPAN style="FONT-WEIGHT: bold">De:</SPAN></B> Justin A. Lemkul <jalemkul@vt.edu><BR><B><SPAN style="FONT-WEIGHT: bold">Para:</SPAN></B> Discussion list for GROMACS users <gmx-users@gromacs.org><BR><B><SPAN style="FONT-WEIGHT: bold">Enviadas:</SPAN></B> Terça-feira, 12 de Julho de 2011 12:42:49<BR><B><SPAN style="FONT-WEIGHT: bold">Assunto:</SPAN></B> Re: [gmx-users] Topology for nBuOH<BR></FONT><BR><BR><BR>Juliana Angeiras wrote:<BR>> Hi,<BR>> I'm trying to include parameters of n-butanol in the topology file (below) (i'm not using opls or other force field for butanol), but when i run the grompp program, I obtain the following message:<BR>> Fatal error:<BR>> Atomtype Hb not found<BR>> How can I fix this problem?<BR>> <BR><BR>Your directives are out of order. If you define new atomtypes, etc. they have to be defined before they can be used. See Chapter 5 of the
manual.<BR><BR>-Justin<BR><BR>> Thanks<BR>> Topology file:<BR>> ; Include forcefield parameters #include "oplsaa.ff/forcefield.itp" ; Include forcefield parameters #include "oplsaa.ff/tip5p.itp" [ moleculetype ]<BR>> ; name nrexcl BuOH 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass<BR>> 1 Hb 1 BuOH HO 1 0.38 1.0080<BR>> 2 O 1 BuOH OH 1 -0.66 15.9994<BR>> 3 C 1 BuOH
CA 1 0.40 12.0110<BR>> 4 C 1 BuOH CB 1 -0.22 12.0110<BR>> 5 C 1 BuOH CC 1 -0.22 12.0110<BR>> 6 C 1 BuOH CD 1 -0.33 12.0110<BR>> 7 H 1 BuOH HA 1 -0.06 1.0080<BR>> 8 H 1 BuOH HB 1 -0.06 1.0080<BR>> 9 H 1 BuOH HC 1
0.11 1.0080<BR>> 10 H 1 BuOH HD 1 0.11 1.0080<BR>> 11 H 1 BuOH HE 1 0.11 1.0080<BR>> 12 H 1 BuOH HF 1 0.11 1.0080<BR>> 13 H 1 BuOH HG 1 0.11 1.0080<BR>> 14 H 1 BuOH HF 1 0.11 1.0080<BR>> 15 H 1 BuOH HG 1 0.11 1.0080<BR>> [ atomtypes
]<BR>> ; name at.num mass charge ptype V(c6) W(c12)<BR>> Hb 1 1.0080 0.38 A 0.4149611E-07 0.9737356E-04<BR>> O 8 15.9994 -0.66 A 0.9722461E-06 0.1247853E-02<BR>> C 6 12.0110 0.40 A 0.4895634E-05 0.2791672E-02<BR>> C 6 12.0110 -0.22 A 0.4895634E-05 0.2791672E-02 C 6 12.0110 -0.33 A 0.4895634E-05 0.2791672E-02<BR>> H 1 1.0080 -0.06 A 0.4415162E-06 0.5131711E-03<BR>> H 1 1.0080 0.11 A 0.4415162E-06 0.5131711E-03<BR>> [ bondtype ]
; ai aj funct c0 c1 HB O 1 0.10900 462750.4 O C 1 0.14300 376560.0 C C 1 0.15300 265265.6 H C 1 0.10800 284512.0<BR>> [ angletype ] ; ai aj ak func c0 c1 C O HB 1 108.000 460.240 C C O 1 108.000 418.400 C C C 1
112.000 488.273 H C H 1 109.470 292.000<BR>> [ dihedrals ] 1 2 3 4 3 0.41840 1.25520 0.00000 -1.67360 0.00000 0.00000<BR>> 2 3 4 5 3 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000<BR>> 3 4 5 6 3 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000<BR>> [ nonbond_params ]<BR>> ; i j func V(c6) W(c12)<BR>> H H 1 0.4149611E-07 0.9737356E-04<BR>> H HW 1 0.4149611E-07 0.9737356E-04<BR>> H C 1 0.4415162E-06
0.5131711E-03<BR>> H O 1 0.1927397E-06 0.3416812E-03<BR>> H OW 1 0.1927397E-06 0.3416812E-03<BR>> H Hb 1 0.4149611E-07 0.9737356E-04<BR>> HW HW 1 0.0000000E+00 0.0000000E+00<BR>> HW C 1 0.4415162E-06 0.5131711E-03<BR>> HW O 1 0.0000000E+00 0.0000000E+00<BR>> HW OW 1 0.0000000E+00 0.0000000E+00<BR>> HW Hb 1 0.4149611E-07 0.9737356E-04<BR>> C C 1 0.4895634E-05 0.2791672E-02<BR>> C O 1 0.2159724E-05 0.1866537E-02<BR>> C OW 1 0.2159724E-05
0.1866537E-02<BR>> C Hb 1 0.4415162E-06 0.5131711E-03<BR>> O O 1 0.9722461E-06 0.1247853E-02<BR>> O OW 1 0.1562282E-05 0.1785000E-02<BR>> O Hb 1 0.0000000E+00 0.0000000E+00<BR>> OW OW 1 0.2510400E-05 0.2552000E-02<BR>> OW Hb 1 0.0000000E+00 0.0000000E+00<BR>> Hb Hb 1 0.4149611E-07 0.9737356E-04<BR>> [ system ]<BR>> ; Name<BR>> BuOH in water<BR>> [ molecules ]<BR>> ; Compound #mols<BR>> BuOH 343<BR>> SOL 185<BR>> <BR><BR>--
========================================<BR><BR>Justin A. Lemkul<BR>Ph.D. Candidate<BR>ICTAS Doctoral Scholar<BR>MILES-IGERT Trainee<BR>Department of Biochemistry<BR>Virginia Tech<BR>Blacksburg, VA<BR>jalemkul[at]vt.edu | (540) 231-9080<BR><A href="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin" target=_blank>http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</A><BR><BR>========================================<BR>-- gmx-users mailing list <A href="mailto:gmx-users@gromacs.org" ymailto="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A><BR><A href="http://lists.gromacs.org/mailman/listinfo/gmx-users" target=_blank>http://lists.gromacs.org/mailman/listinfo/gmx-users</A><BR>Please search the archive at <A href="http://www.gromacs.org/Support/Mailing_Lists/Search" target=_blank>http://www.gromacs.org/Support/Mailing_Lists/Search</A> before posting!<BR>Please don't post (un)subscribe requests to the list. Use the www
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