Hi all, I want to use the GROMOS 53A6 forcefield for the protein, water, ions. For the membrane I intend to use charmm36.ff.
I downloaded the charmm36.ff and put the folder as a sub-folder in /sw/share/gromacs/top/ as suggested in the GROMACS manual. When I go: pdb2gmx -f test.pdb -o -p -i -ignh -ff charmm I get: Fatal error: Library file ffcharmm.ff.rtp not found in current dir nor in default directories. So, I renamed "lipids.rtp" in the charmm36.ff folder to "fflipids.rtp" and moved the file into /sw/share/gromacs/top/ and now I get around that issue, but get a new error message: Fatal error: Library file fflipids.atp not found in current dir nor in default directories. And it's not obvious to me which of the files in the charmm36.ff folder this corresponds to? I guess my question is how to use pdb2gmx with he GROMOS 53A6 forcefield AND the charmm36.ff forcefield? Best regards / Magnus Andersson =================================== Magnus Andersson, PhD Department of Physiology and Biophysics University of California, Irvine Irvine, CA 92697-4560 (949) 824-6993 Fax: (949) 824-8540 =================================== -- gmx-users mailing list [email protected] http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
