[gmx-users] editing parameters
Regina R. Monaco, Ph.D.
rocket at earthlight.com
Wed May 7 20:02:00 CEST 2003
I am setting up a run to do a MD calculation, which includes a ligand
(ethidium cation) that pdb2gmx doesn't recognize. Ethidium doesn't
contain any oddly-parameterized atom types. I have used gaussian to
calculate the ethidium charges, but am not sure how to import those
charges into the parameter files. Various error messages received while
trying to run pdb2gmx have been (depending on force field tried):
Fatal error: Atom C1 in residue ETH not found in rtp database **OR**
Fatal Error: Residue "ET" not found in residue topology database
What is the procedure for editing the rtp ?
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