Hello Amber guys,
I have a problem with snapshot generation. I did some MD simulations
with box of water. I then used ptraj to strip off the water.
for the first one,It had 1200 set of coordinates on running GC
option for mmpbsa, I wanted it to extract snapshots every 1 freq but it
generated 90.
for the second one, it had 600 sets of coordinates and it generated just 5
for every 1freq.
The third had 300 sets of coordinates and it generated 33 sets of coordinates.
I thought I should have 1200, 600 and 300 snapshots since I specified
it should extract every 1freq.
is this usual?
LAYI
Received on Tue Nov 05 2002 - 06:32:11 PST
