[gmx-users] Conversion of a Gromacs (sub)system to mol2 ?

Marc Baaden 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

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