AMBER Archive (2005)

Subject: Re: Problem solved! Re: AMBER: How to get PDB structures optimized for RED-II

From: FyD (fyd_at_u-picardie.fr)
Date: Mon Oct 24 2005 - 03:27:07 CDT

Dear Jenk,

> I have installed the latest version of GAMESS (27 JUN
> 2005 (R2)) on my PC-LINUX computer. RED II has now no
> problems with the new version of GAMESS.

OK

> I ran a GAMESS job for a copper.4H2O complex using
> REDII's default optimization parameters. I has taken
> about more than two days and finally I got my ESP
> charges and a mol2 structure for the optimized complex
> so this case is closed.

I think you are right, it is a Vgood idea to get ESP charges before RESP
charges...

> I am now working on restraining ESP charges for the
> copper complex.I plan on sending you another E-Mail
> for that.

Thanks for sending feedback for this. It is nice to have results for problems
since it helps improve R.E.D.

Regards, Francois

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