RE: starting simulation in charmm, continuing in NAMD ?

From: EPF \(Esben Peter Friis\) (
Date: Sun Mar 05 2006 - 14:35:18 CST

Hi Himanshu

I don't know if you can use the Charmm restart files in NAMD, but most likely not. Is it possible for you to use charmm for writing out a crd/psf file pair for the final state of your charmm simulation? If so, you can continue by converting the charmm crd/psf pair to a NAMD pdb/psf pair using the two scripts at

Best wishes


-----Original Message-----
From: on behalf of Himanshu Khandelia
Sent: Sun 2006-03-05 18:23
Subject: namd-l: starting simulation in charmm, continuing in NAMD ?

I was wondering if it was possible to have started a simulation in charmm,
and continue it in NAMD ? I have already crossed equilibration and am into
production while using charmm. Given that the force fields are the same,
will this cause problems ? Importantly, will I be able to use the charmm
restart file in NAMD ? If not, I will obviously have to restart the
simulation run from scratch. Thank you very much for your inputs,


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