AMBER Archive (2004)

Subject: AMBER: mm-pbsa problem

From: Dawei Zhang (dawei.zhang.53_at_gmail.com)
Date: Thu Oct 14 2004 - 09:36:03 CDT

Hi, amber users

I am trying to do a mm-pbsa binding calculation based on a number of
snapshots. It is working fine for the 1st snapshot. But it stops at
the 2nd. No error message at all. I am using amber 8 on sgi origin300.

And then I try it on P4 machine after recompiling amber 8. It is working fine.

Does anyone know where the problem is and how to fix it?

=>> Calculating energy / entropy contributions
   Calc contrib for ./ampreA_com.crd.1
       Calc MM/GB/SAS
       Generate PDB
       Center PDB
       Generate PQR
       Calc MS
   Calc contrib for ./ampreA_com.crd.2
       Calc MM/GB/SAS 

-- 
Dawei Zhang
Department of Chemistry
New York University
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