Dear Morteza;
In addition to what Francois mentioned, I remember that I had similar experience with resp and R.E.D. script and eventually the problem was from the maxq, maxlgr and maxmol values in the "$AMBERHOME/AmberTools/src/etc/limits.h". You may need to increase the those values and reconfigure.
I hope this will help.
Hamed S. Hayatshahi
Graduate Student of Medicinal Chemistry
University of Utah
+1 (801) 807 4121
________________________________
From: FyD <fyd.q4md-forcefieldtools.org>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Tuesday, July 16, 2013 7:13 AM
Subject: Re: [AMBER] Resp charges for large number of atoms in an ONIOM calculation
Dear Morteza Chehel Amirani,
> I have a problem in Resp charge calculation using antechamber. I have an
> ONIOM (QM:Amber) file generated in Gaussian and there are around 150 atoms
> in the QM layer and 1000 atoms in the MM layer. To get Resp charges, I get
> gesp file using Gaussian but when I use this file in antechamber to
> generate Resp charges, I get an error indicating that antechamber can not
> deal with this number of atoms. I'm wondering if there is any way to
> calculate Resp charges for this system. Any help is appreciated.
In general one derives RESP charge values for small molecules; charges
for biopolymers are obtained from the repetition of molecular
fragments...
Moreover I am not sure how is treated chemical equivalencing in this
type of large molecular systems; I guess it is simply not considered
making the approach even more suspicious; just my personal opinion ;-)
If you want to derive RESP charges and build force field libraries for
molecular fragments you might be interested by R.E.D. Server; see
tutorials:
http://q4md-forcefieldtools.org/Tutorial/Tutorial-3.php
regards, Francois
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Received on Tue Jul 16 2013 - 10:00:02 PDT
