Dear all,
I am a new amber10 user. I am trying to use antechamber of Ambertools 1.4 to
get the parameter file for my bioorganic molecule. However, I got these
message as below in sqm.out:
xmin 170 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
xmin 180 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
xmin 190 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
xmin 200 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
xmin 210 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
xmin 220 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
xmin 230 1246.6672 kcal/mol 0.0035 kcal/(mol*A)
And it takes much time to run sqm. So my question is:
1. Is the sqm parallel? If it is, how to do it?
2. Can I change the tolerance? So, it can be converged when I got number
like above.
3. Since my molecule is large, can I have other options to do it?
Your sincerely,
Guoxiong Su
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Received on Mon Jul 26 2010 - 10:00:05 PDT
