[gmx-users] (no subject)

[Ernesto Raul Caffarena]

Hi all.
I'm trying to simulate a sugar molecule and I have some problems whith proper
dihedrals (ffgmx) when I try to run grompp.
I need to define dihedral angles with different multiplicity for the same
group of atoms. (I don't want to do FEP)
 
    1     3     6     9     1       0.0         5.858             3
    1     3     6     7     1       0.0         0.418             2


The program displays an error message:

Fatal error: [ file "./hial.itp", line 205 ]:
             Proper Dih. multiplicity can not be perturbed 3.000000!=2.000000

I have no problems with the multiplicity when I use the gromos96 forfield,
so...

How can I solve this problem?.

Observation: Maybe I'm using an old version of gromacs program. If that's the
case, please let me know, which one can I use.
Thanx.

-- 
ERNESTO R. CAFFARENA
MOLECULAR MODELLING 
PROGRAMA DE COMPUTACAO CIENTIFICA
FUNDACAO OSWALDO CRUZ  
PHONE:  +55 21 25 73 02 34
Rio de Janeiro    -   Brazil