[gmx-users] methanol simulation
mfbilsel at gmail.com
Thu Jan 6 12:35:09 CET 2011
I have the following error in grompp before energy minimization:
No such moleculetype SOL
I have used grep to count the methanol molecules and added SOL 291 comment
in .top file to tell the number of methanols.
What is missing there?
Note: I have used pdb2gmx -f xxx.pdb , that is, I haven't added anything
like in water simulation -water tip3p. Should we add something to tell the
gromacs that it is methanol simulation?
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