[gmx-users] Chloride parameters in ffgmx
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
More information about the gromacs.org_gmx-users