On 11/26/2012 02:36 PM, David van der Spoel wrote:
It's posted on the website.
http://www.gromacs.org/Downloads/User_contributions/Other_software
You want this one: charmm2gromacs-pvm.py
--
thanks a lot for kind reply.
But how to use it? I am trying to run with command:
python charmm2gromacs-pvm.py charmm.rtf
but it said:
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
I open the script, it said:
inparameters:
command line parameters:
1 charmm topology file
2 corresponding charmm parameter file
3 opt foldername, default cgenff.ff
outfiles:
1 foldername/atomtypes.atp
2 foldername/forcefield.itp
3 foldername/forcefield.doc
4 foldername/aminoacids.rtp
5 foldername/ffbonded.itp
6 foldername/ffnonbonded.itp
7 foldername/forcefield.r2b
8 opt foldername/lipids.rtp (if '!lipid
section' statement in CHARMM top file)
9 opt foldername/cmap.itp (if genCMAP = True)
"""
It seems that the input file is a folder instead of a single file? I
generate my ligand topology from the CGenFF website and I only get a
.rst file....
THX
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