<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>
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<DIV>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:</DIV>
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<DIV>Fatal error:<BR>Atomtype Hb not found</DIV>
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<DIV>How can I fix this problem?</DIV>
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<DIV>Thanks</DIV>
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<DIV>Topology file:</DIV>
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<DIV>; Include forcefield parameters <BR>#include "oplsaa.ff/forcefield.itp" <BR> <BR>; Include forcefield parameters <BR>#include "oplsaa.ff/tip5p.itp" </DIV>
<DIV>[ moleculetype ]<BR>; name nrexcl <BR>BuOH 3 </DIV>
<DIV> [ 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> [ 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> [ 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> [ 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> [ 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> [ 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> [ system ]<BR> ; Name<BR> BuOH in water</DIV>
<DIV> [ molecules ]<BR> ; Compound #mols<BR> BuOH 343<BR> SOL 185</DIV>
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