it is posible to do NVE simulations in NAMD???

From: Leonardo Sepulveda Durán (
Date: Fri Jun 10 2005 - 18:04:16 CDT

Hello to everyone in the list

I would like to ask to the developers and advanced users if NAMD can
be used to make simulations of an NVE ensemble, altrough NPT is
recomended. I know from charmm that Switch spherical cutoffs can be
problematic, but maybe the integration algorithm (Impulse verlet,
right??) with a proper use of pairlistdist, cutoff stepspercycle ,
fullelecfreq and other parameters may allow it, altrough with a
performance loss.


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