AMBER Archive (2006)

Subject: Re: AMBER: R.E.D II

From: FyD (
Date: Tue Jul 04 2006 - 11:33:46 CDT


> Thanks Francois for your reply. I do understand your point. The problem
> that I mentioned earlier happened when I provide an initial
> (unoptimized)PDB file and the variables $OPT_Calc and $MEPCHR are turned
> ON. In this case (if I understand)RED is supposed to optimize my structure
> (with Gamess) and do the rest of the calculations i.e. MEP and RESP.

Yes it should work...

> The structure/conformation(s) is/are being optimized ... [ FAILED

Please compress the GAMESS output generated using '$OPT_Calc = on' and sent it
to me.

regards, Francois

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