Error in NAMD Time Steps

From: Hsing Pao (hpao_at_ucsd.edu)
Date: Tue Jul 15 2008 - 14:29:36 CDT

Hi,

I was wondering if it is possible to extend the number of timesteps that are
desired for free equilibration in NAMD past the last time step that I
specified originally. The reason I want to do this is because I accidentally
miscopied the last time step for one part of the free equilibration run to
beginning time step of the next part of the free equilibration run.Instead
of putting 284000 as my beginning time step for the latter part of free
equilibration, I accidentally inputed 2670000 as my first time step. So
would it be possible to compensate for this mistake by just adding more
timesteps to my numsteps (number of steps) after I ran it to the end? And
also, would the error in the number of time step, basically jumping from
284000 to 2670000 be a problem when I load the system into VMD or any
analysis? I looked at the energies and outputs for the last time step for
the first part of free equilibration and the first time step for the latter
part of free equilibration, and they look fine to me.

Thanks,

Hsing Pao

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