From: Himanshu Khandelia (hkhandel_at_dtc.umn.edu)
Date: Thu Mar 10 2005 - 10:03:53 CST
I am trying to shift over from CHARMM to NAMD. I was wondering if someone
could please help me with example scripts ? I was looking to run an NPT
simulation, with typical parameters (PME etc., they are not a problem, I
should be able to implement them in NAMD). I wanted to know exactly how
one sequentially writes trajectories and restart files, say every 100 ps).
For example, in charmm, I write .dcd and .rst files every 100 ps and name
sim._at_I.dcd, where I is an increasing index, as the files are written.
It would be wonderful if I could look at an example script. The
documentation does not seem to provide the above details,
Thank you very much for the help,
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