Hi
I am interested in extracting the energy values corresponding to a given
temperature from a (implicit solvent) temperature replica exchange
simulation.
I am currently doing this as follows:
1. use ensemble keyword of cpptraj to extract trajectories for each
temperature
2. process each trajectory via sander using imin=5
3. grep out energy values from the generated mdout files
This works, but the sander step is quite slow.
I think the same information can be extracted from the original mdout files
and rem.log file.
Is there a cpptraj command for this?
Or does anyone have a script to share? :-)
Thanks in advance!
Sandeep
---
Sandeep Somani
Discovery Sciences
Janssen R&D
Spring House PA
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Received on Thu Mar 19 2015 - 13:30:02 PDT
