AMBER Archive (2004)

Subject: Re: AMBER: xleap solvatebox/oct problem

From: David A. Case (
Date: Thu Jul 15 2004 - 12:02:11 CDT

On Fri, Jul 16, 2004, Jiten wrote:
> Here is the similar problem with lteap installed in Opteron compiled with
> PGI. I find that the water molecules are far away from the UNIT. Any
> suggestions to fix this problem will be highly appreciated.

There have been both public and private reports of problems with LEaP
compiled with pgcc. Can you try compiling with gcc instead?

(Work in ongoing to find the pgcc problem, but there is nothing to report
yet. And, this might not be your problem, but the symptoms sound similar.)


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