AMBER Archive (2004)

Subject: Re: AMBER: LES error

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Thu Jan 29 2004 - 14:51:28 CST

if you use LES with PME, some force corrections have to be made
to the reciprocal calculation. there isn't really space to go into detail
here, have a look at the code if you're interested. to get it to work
you'll need to increase this array allocation or use smaller LES regions.
carlos

----- Original Message -----
From: "Vlad Cojocaru" <Vlad.Cojocaru_at_mpi-bpc.mpg.de>
To: "amber" <amber_at_scripps.edu>
Sent: Thursday, January 29, 2004 3:49 PM
Subject: AMBER: LES error

> Dear Amber users,
>
> Could somebody tell me what does this error message mean and give me
> some advices how could I get rid of it?
>
> LES parameters were found
> EXCEEDED MAXLESADJ!
>
>
> Vlad
>
> --
> Vlad Cojocaru
> Max Planck Institute for Biophysical Chemistry
> Department: 060
> Am Fassberg 11, 37077 Goettingen, Germany
> tel: ++49-551-201.1327
> e-mail: Vlad.Cojocaru_at_mpi-bpc.mpg.de
> home tel: ++49-551-9963204
>
>
>
>
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