AMBER Archive (2008)

Subject: Re: AMBER: REDvIII_I_lack_of_charges_in_mol2

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sun Oct 19 2008 - 03:12:03 CDT

Quoting Karol Kaszuba <karolkaszub_at_gmail.com>:

> 1) Do you use IOp(6/33=2) or other keywords to compute the MEP ?
> Yes. Am I doing something wrong?

This means your number of MEP points might not go beyond the RESP limit...
So this might not be your problem.

Sorry, this is difficult to answer without studying your problem more
in detail. I can run R.E.D. Server with R.E.D.-IV using your data if
you wish to study your problem/to help. However, I want to let you
know we have a lot of data on heme.

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