[gmx-users] Input for n-butanol molecule

[Juliana Angeiras]

Hi, 

I'm having problem to prepare the archive molecule.itp for n-butanol below,

[ moleculetype ]
; name  nrexcl
BuOH    3
 [ atoms ]
;   nr    type   resnr  residu    atom    cgnr        charge          mass
     1      opls_079  1   BuOH     HO     1       0.435
     2      opls_078  1   BuOH     OH     1      -0.700
     3      opls_081  1   BuOH     CA     1       0.265
     4      opls_071  1   BuOH     CB     1       0.000
     5      opls_071  1   BuOH     CC     1       0.000
     6      opls_068  1   BuOH     CD     1       0.000
 [ bonds ]
;  ai    aj funct           c0           c1
   1    2   1   0.09450   462750.4
   2    3   1   0.13640   376560.0
   3    4   1   0.15040   265265.6
   4    5   1   0.15040   265265.6
   5    6   1   0.15040   265265.6
 [ angles ]
;  ai    aj    ak funct           c0        c1
  4     3     2   1    109.500    418.400
  3     2     1   1    108.500    460.240
  5     4     3   1    112.700    488.273
  6     5     4   1    112.700    488.273
[ dihedrals ]
  1  2  3  4  1    0.41840   1.25520   0.00000  -1.67360   0.00000   0.00000
  2  3  4  5  1    2.87441   0.58158   2.09200  -5.54799   0.00000   0.00000
  3  4  5  6  1    2.92880  -1.46440   0.20920  -1.67360   0.00000   0.00000

But I have obtained the following message with the grompp:

Fatal error:
A non-integer value (2.092000) was supplied for 'multiplicity' in Proper Dih.

Thanks for any help.
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