<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 having problem to prepare the archive molecule.itp for n-butanol below,</DIV>
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<DIV>[ moleculetype ]<BR>; name nrexcl<BR>BuOH 3</DIV>
<DIV> [ atoms ]<BR>; nr type resnr residu atom cgnr charge mass<BR> 1 opls_079 1 BuOH HO 1 0.435<BR> 2 opls_078 1 BuOH OH 1 -0.700<BR> 3 opls_081 1 BuOH CA 1 0.265<BR> 4 opls_071 1 BuOH CB
1 0.000<BR> 5 opls_071 1 BuOH CC 1 0.000<BR> 6 opls_068 1 BuOH CD 1 0.000<BR> [ bonds ]<BR>; ai aj funct c0 c1<BR> 1 2 1 0.09450 462750.4<BR> 2 3 1 0.13640 376560.0<BR> 3 4 1 0.15040 265265.6<BR> 4 5 1
0.15040 265265.6<BR> 5 6 1 0.15040 265265.6<BR> [ angles ]<BR>; ai aj ak funct c0 c1<BR> 4 3 2 1 109.500 418.400<BR> 3 2 1 1 108.500 460.240<BR> 5 4 3 1 112.700 488.273<BR> 6 5 4 1 112.700 488.273<BR>[ dihedrals ]<BR> 1 2 3 4 1 0.41840 1.25520 0.00000
-1.67360 0.00000 0.00000<BR> 2 3 4 5 1 2.87441 0.58158 2.09200 -5.54799 0.00000 0.00000<BR> 3 4 5 6 1 2.92880 -1.46440 0.20920 -1.67360 0.00000 0.00000</DIV>
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<DIV>But I have obtained the following message with the grompp:</DIV>
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<DIV>Fatal error:<BR>A non-integer value (2.092000) was supplied for 'multiplicity' in Proper Dih.<BR></DIV>
<DIV>Thanks for any help.</DIV>
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