AMBER Archive (2003)

Subject: MM_PBSA

From: Lepsa (lepsik_at_marilyn.uochb.cas.cz)
Date: Wed Jan 29 2003 - 07:12:34 CST

Dear AMBER community,
does anyone know how to specify COMREC, COMPRI, LIGMAP etc. for a
decomposition mm-pbsa calculation for receptor only? (from receptor
trajectory) I filled in only REC* fields (COM and LIG either leaving blank
or putting 0-0) and the error message was #RECMAP + #LIGMAP != COMPRI

Could you please help?

Thanks.

Regards,

 Martin

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Martin Lepsik, PhD student            Phone:  +420/2/20183-540, Fax:
+420/2/20183-292
Dept. of Theor Chem & Center for Complex molecular Systems and Biomolecules
Institute of Organic Chemistry and Biochemistry (IOCB)
Flemingovo nam 2,
Czech Academy of Sciences,
166 10, Prague 6,
Czech Rep.