[AMBER] nmode calculation

From: Sangita Kachhap <sangita.imtech.res.in>
Date: Mon, 9 May 2011 23:12:16 +0530 (IST)

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

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Received on Mon May 09 2011 - 11:00:04 PDT
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