AMBER Archive (2005)

Subject: Re: AMBER: change of prmtop file

From: Guanglei Cui (cuigl_at_csb.sunysb.edu)
Date: Wed Feb 02 2005 - 12:03:53 CST

Hi,

Perhaps one way to achieve is to find a CG atom and a HA atom. And
follow the rules defined in prmtop format description and find the index
for that particular VDW parameter pair.

Guanglei

Gustavo Pierdominici Sottile wrote:
> Hi, I need to change a specifyc VDW interactions for three pair of
> atoms. I was told to change manually the prtop file. The parameters I
> should change are the ACOEF and BCOEF of three pairs. I have calculated
> this parameters and the problem is that for one pair (CG HA) there are
> two ACOEF and two BCOEF with the same number. I donīt know how to note
> which is the one I should change.
> I have tried changing the VDW parameters of the new atoms, but found
> that the pattern of the place where the numbers of ACOEF and BCOEF are
> written, is not conserved.
> Thanks in advance
> Gustavo
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