[gmx-users] a problem about adding organic solvent with genbox
zhuliang at tju.edu.cn
zhuliang at tju.edu.cn
Tue May 13 10:38:44 CEST 2008
Hi,
I want to simulate the ethanol system, and I generate the .itp and .gro files
of ethanol by myself. At first, I take the ethanol as solute and create the box
and add water into it, everything is ok. But when I take ethanol as solvent,
create an box with an organic name as tob and try to fill it with organic solvent
using following instruction: "genbox -cs box.gro -cp ethanol.gro -p unk.top -o
sol.gro"
the message below was provided and stopped without any error prompt¡£
Opening library file /usr/local/gromacs/share/gromacs/top/aminoacids.dat
Opening library file /usr/local/gromacs/share/gromacs/top/atommass.dat
Opening library file /usr/local/gromacs/share/gromacs/top/vdwradii.dat
Opening library file /usr/local/gromacs/share/gromacs/top/dgsolv.dat
#Entries in atommass.dat: 82 vdwradii.dat: 29 dgsolv.dat: 7
Reading solute configuration
tob.gro created by rdparm2gmx.pl ? 3?11 22:16:58 CST 2008
Containing 69 atoms in 1 residues
Initialising van der waals distances...
Reading solvent configuration
"eth.gro created by rdparm2gmx.pl ? 4?13 21:55:51 CST 2008
solvent configuration contains 9 atoms in 1 residues
is there someone can tell me how to handl this problem? Thank you in advance!
Liang Zhu
More information about the gromacs.org_gmx-users
mailing list