AMBER Archive (2007)

Subject: Re: AMBER: Combining RESP with AM1-BCC

From: FyD (fyd_at_q4md-forcefieldtools.org)
Date: Sat Mar 24 2007 - 03:03:37 CST

Quoting David Mobley <dmobley_at_gmail.com>:

>> I am wondering if we can combine RESP and AM1-BCC results of some parts of
>> a residue to create a modified residue. I have a big residue which has a
>> backbone part similar to CYS. What I wanna do is to use antechamber to
>> create the charges for all of the atoms except the backbone ones. I want
>> to use the original resp charges of the backbone atoms while bcc charges
>> for the rest of the atoms (in this residue). I know that charge methods
>> are just to mirror the electrostatic potentials, which means we can
>> have different charge distributions for a molecule that can create the
>> same electrostatic potential effects. If someone can direct me to some
>> papers/literature discussing this issue, I will greatly appreciate it.

Usually when you have a big residue, you can also split it into 2
smaller ones...

regards, Francois

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