AMBER: change of prmtop file

From: Gustavo Pierdominici Sottile <gsottile.unq.edu.ar>
Date: Wed, 02 Feb 2005 12:43:34 -0300

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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Received on Wed Feb 02 2005 - 15:53:00 PST
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