On Wed, Feb 02, 2005, 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 don?t know how to note which is the one I
> should change.
How about trial and error? With only two possibilities, it should be easy to
figure out which one is correct. Otherwise, you will have to study the code to
see how these arrays are accessed. A good starting point is to look at the
description of the prmtop format:
http://amber.scripps.edu/formats.html
....dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Wed Feb 02 2005 - 18:53:00 PST
