On 6/01/2011 10:35 PM, mustafa bilsel wrote:
Hi all,
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?
The [ molecules ] section of your .top lists the names you gave to the [
moleculetypes ] and the number of such molecules. Apparently you gave no
moleculetype the name "SOL"...
Mark
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