Hello All
I am doing MMPBSA NMODE calculation.Earlier I have mailed regarding it, since it
is high memory intesive process.
I asked whether I can divide the full trajectory of 1ns into two half or not,so
that I can calulate it without termination of programm.
Jason has replyed that I can break it into two and do calculation,one half at a
time.
First I ran nmode calculation for 200ps trajectroy then I divide it into two
100ps and did nmode calculation for these two 100ps trajectory.
But I got the approx same result for 200ps and both 100ps.
How here I can combine result of these two 100ps nmode result so that it become
for total 200ps trajectory?
Here I am attaching following output file:-
1)Output file for 200ps
2)for first 100ps
3)for second 100ps
With regard
Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 09 2011 - 11:00:04 PDT
