AMBER Archive (2007)

Subject: RE: AMBER: Can't run decompose energy in MM-PBSA

From: Ray Luo (rluo_at_uci.edu)
Date: Mon Jan 22 2007 - 11:27:03 CST

Jitrayut,

This is correct. It is not very straight forward to decompose PB energy into
residue/group-based components as in GB.

Ray

==========================================
Ray Luo, Ph.D.
Dept Molecular Biology & Biochemistry
University of California, Irvine, CA 92697
USPS: PO Box 3900
Phone: (949) 824-9528
Email: rluo_at_uci.edu
Web: http://rayl0.bio.uci.edu/
==========================================

-----Original Message-----
From: owner-amber_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf Of
jitrayut jitonnom
Sent: Monday, January 22, 2007 6:21 AM
To: amber_at_scripps.edu
Subject: AMBER: Can't run decompose energy in MM-PBSA

Dear amber users,

I can't run decompose energy in MM-PBSA. The last output shown this
errors. It's sound like MM-PBSA can't run decompose energy ?

=>> Checking sanity
    Checking GENERAL
    Energy decomp is not (yet) possible with GC, AS, NM, PB, MS
Any suggestions will nice,

Thanks

Jitrayut
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