AMBER Archive (2006)

Subject: Re: AMBER: Any difference about RESP or ESP with Chelpg or MK

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Apr 04 2006 - 12:01:40 CDT

Quoting Jianzhong Liu <zhong_at_udel.edu>:

> I just wondering why we don't use Chelpg or MK to calculate the charge of
> our molecular system since they also produce charges fit to the
> electrostatic potential at points selected.
>
> Are there any difference?

Yes, there are differences ! AMBER developers use RESP/MK, GLYCAM developers use
RESP/CHELPG and CHARMM developers ESP/CHELPG and RESP/MK (the RESP
program/strategy being different)... And OPLS ?

Then, you can wonder about RESP and ESP, and the number of RESP stages...
Two RESP stages for AMBER force fields and one for GLYCAM force field...

To answer to these questions we generate RESP/ESP charge values using CHELPG/MK
for small organic molecules, for new aminoacid fragment and new DNA/RNA force
field topology database using R.E.D. III. All these data are available in
R.E.DD.B. http://www.u-picardie.fr/labo/lbpd/REDDB/

For small organic molecules:
http://www.u-picardie.fr/labo/lbpd/REDDB/up/W-46/
See projects W-46 up to W-49 for RESP/ESP/CHELPG/MK

For aminoacid fragments (central, N-terminal, C-terminal):
See projects F-1 up F-22 for AIB => RESP/ESP/CHELPG/MK
See F-23 to F-44 for Methyl-O-Tyr => RESP/ESP/CHELPG/MK

For DNA and RNA force field topology DB
See projects F-45 up to F-60 => RESP/ESP/CHELPG/MK

Among many others. Do not hesitate to ask if you need more information...

regards, Francois

PS
We are about to provide more efficient seach tools. May be end of this week...
We already added a google search...
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