[gmx-users] Chloride parameters in ffgmx

hugo verli hugo at acd.ufrj.br
Thu Apr 17 15:26:01 CEST 2003


I tried to make a chloroform box with gromacs. I follow a previous suggestion
described here in this list to use the PRODRG site to obtain the topology file
for solvent molecule. However, looking the chlorine parameters choosed by
PRODRG site I found that it correspond to chloride ion. I did not found any
parameters in ffgmx file referent to covalented bound chlorine.Should I expect
a reasonable MD trajectory using these parameters? 

I have to use the ffgmx because I want to analyse the conformational profile
of a ligand in this solvent.  

MSc. Hugo Verli
Centro de Biotecnologia
Universidade Federal do Rio Grande do Sul

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