From: EPF \(Esben Peter Friis\) (EPF_at_novozymes.com)
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
http://www.ks.uiuc.edu/Research/namd/wiki/index.cgi?NamdAndCHARMM
Best wishes
Esben
-----Original Message-----
From: owner-namd-l_at_ks.uiuc.edu on behalf of Himanshu Khandelia
Sent: Sun 2006-03-05 18:23
To: namd-l_at_ks.uiuc.edu
Subject: namd-l: starting simulation in charmm, continuing in NAMD ?
Hi,
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,
-Himanshu
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