AMBER Archive (2009)

Subject: Re: [AMBER] GAFF and NME, ACE terminal res

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Thu Jul 16 2009 - 01:25:03 CDT

Dear JIomm,
 
> one thing more I want to know that, I didnt mention clearly earlier
> (sorry for that), can I use the constraint charges in first RESP
> fitting mentioned in tutorial for NMe and ACE i.e.

Constraints are always set in the 1st RESP stage. However, for capping
groups this is better applying a total charge as a constraint. The
resulting RRMS should be lower.

See for instance:
http://q4md-forcefieldtools.org/REDDB/projects/F-4/input1.in
http://q4md-forcefieldtools.org/REDDB/projects/F-4/input2.in

regards Francois

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