Dear Amber users,
I am trying to use the python script for MMPBSA
calculation. As a test, I am running the calculation on two snapshot
from my trajectory. The PB and GB calculation went of fine but am
having issues with the NMODE calculation.
It is taking unusually long time to perform the calculation (close to
10hours of CPU time)
Here is my input script.
--------------------------------------
sample input file for NMODE calculation
&general
startframe=1, endframe=10, interval=5,
verbose=1, keep_files=0, strip_mdcrd=0,
/
&nmode
dielc=1.0,
nmstartframe=1, nmendframe=2, nminterval=1,
maxcyc=10000, drms=0.001,
nmode_igb=1, nmode_istrng=0.1,
/
--------------------------------------
I am using the serial version of MMPBSA.py.
Its just a two frame calculation, So shouldn't take that long.
Am I missing something? Will be glad if someone give me an insight.
Thank you,
Dilraj.
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Received on Fri Sep 14 2012 - 02:00:03 PDT
