AMBER Archive (2008)

Subject: Re: AMBER: REDvIII_I_lack_of_charges_in_mol2

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sat Oct 18 2008 - 16:30:33 CDT

Quoting Karol Kaszuba <karolkaszub_at_gmail.com>:

> 1) Just to be sure: did you apply the bug fixes available from the R.E.D.
> web site ?
>
> I have a RED III with these bugs fixed but it is probable that by mistake
> I picked up the code
> before upgrade - I will check it .
>
> 2) Do you use any particular constraints in your fit ? ....
>
> I am computing the charges for a whole molecule, no INTRA-MCC or/and the
> INTER-MCC.
> My molecule is a heme with to histidines bounded to iron atom.
> Also I checked Gaussian output - ESP charges looks reasonable.

Do you use IOp(6/33=2) or other keywords to compute the MEP ?

regards, Francois

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
      to majordomo_at_scripps.edu