[AMBER] extraction of ph specific trajectory from constant ph replica exchange

From: Dulal Mondal via AMBER <amber.ambermd.org>
Date: Mon, 11 Nov 2024 18:51:18 +0530

Dear Experts,
I use the following command to extract the ph specific trajectory.

for i in {001..025};do echo trajin ../../001/nc.rep.$i remdtraj
remdtrajtemp 5.0 trajnames
../../002/nc.rep.$i,../../003/nc.rep.$i,../../004/nc.rep.$i,../../005/nc.rep.$i,../../006/nc.rep.$i,../../007/nc.rep.$i,../../008/nc.rep.$i,../../009/nc.rep.$i,../../010/nc.rep.$i>
1.in;echo trajout prod$i.nc netcdf >2.in;cat 1.in 2.in > traj$i.in;cpptraj
-p ../../amber18.prmtop -i traj$i.in;done
But this does not work in amber24. 
-- 
*With regards,*
*Dulal Mondal,*
*Research Scholar,*
*Department of Chemistry,*
*IIT Kharagpur, Kharagpur 721302.*
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Received on Mon Nov 11 2024 - 05:30:02 PST
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