From:
<ra...@fi...> - 2005-02-08 21:02:06
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Dear Pymol-users: We are working on an interface between PYMOL and ECEPP/3 inorder to perform a conformational search in small peptides. We have done most of the dirty work, but still can not figure out how to include coordinates for End Groups other than the ones given in the modules/chempy subdirectory. To make myself clear, I want to be able to build peptides that would contain the following amino and carboxyl end groups: AMINO-H2 AMINO-H3+ AMINO-CH3 AMINO-COCH3 FORMYL CARBOXYL-COOH CARBOXYL-O CARBOXYL-CH3 CARBOXYL-NHCH3 METHYL-ESTER ETHYL-ESTER Any help surely will be appreciated. Thank you all in advance. Cheers, |