[gmx-users] Conversion of a Gromacs (sub)system to mol2 ?
baaden at smplinux.de
Tue Nov 30 10:10:31 CET 2004
thanks for all responses and suggestions. Just a brief summary: I found
several programs able to convert pdb/some other format to mol2, in particular
babel, vega and yasara. I didn't try mol2mol as it only exists for windows.
After an initial conversion, the problem is indeed that one needs to hand-
edit the file and check topology and forcefield information for one's
particular purpose. Especially the atom types might not be what one wants/
Dr. Marc Baaden - Institut de Biologie Physico-Chimique, Paris
mailto:baaden at smplinux.de - http://www.marc-baaden.de
FAX: +33 15841 5026 - Tel: +33 15841 5176 ou +33 609 843217
More information about the gromacs.org_gmx-users