On 11/27/2012 07:43 PM, David van der Spoel wrote:
On 2012-11-27 17:58, Albert wrote:
Hello:
I am trying to convert the output from CGenFF website into Gromacs .itp
format by command:
python charmm2gromacs-pvm.py charmm.rst
you need an extra file. IIRC the cgenff method gives you two files.
Hello:
thanks for kind reply.
In fact we get only one .str file from CGENFF server, and we have to
split them into two files manually:
In top_ligand.rtf (topology file): copy the lines between read rtf
card append and the next END (both excluded). Manually modify the line
starting with RESI in order to set your chosen residue name. This will
be the name of the residue in the PDB file.
In par_ligand.inp (parameter file): copy the lines between read
param card flex append and the next END (both excluded).
Now I generate the above two files and put them into the folder
cgenff.ff, and run command:
./charmm2gromacs-pvm.py cgenff.ff
but it still claimed:
Traceback (most recent call last):
File "./charmm2gromacs-pvm.py", line 33, in <module>
parFile = open(sys.argv[2], 'r')
IndexError: list index out of range
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