Hi all:
I have few quarries and some problem on MM/PBSA and NMODE calculations :
1- If I use mm_pbsa.pl script with DIELC =1 and INTDIEL=2 in .Gb section:
what I can see is that ELE for gas phage changes, where as I wanted to
change the solute dielectric constant for solvation free energy calculation
only. Is it reasonable to change DIELC =2 or 3 to get reasonable nimsing
free energy with experiment ?
2- I was doing entropy calculation with python script and due to some reason
my calculation were killed after 30 days. I have all the output data from
calculated threads, Will it be possible, through python script, to generate
the statistics from the previously calculated trajectories ? something like
snapshot_statistics.pl in perl version ?
..mish
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Received on Thu Feb 03 2011 - 07:00:07 PST
