From: Axel Kohlmeyer (akohlmey_at_gmail.com)
Date: Fri Nov 14 2014 - 09:02:47 CST
On Fri, Nov 14, 2014 at 9:58 AM, Josh Vermaas <vermaas2_at_illinois.edu> wrote:
> Not that I'm aware of, but you could use VMD to read in the coor and vel
> files, and then only write out the subset of atoms you are interested in (I
> think its $sel writenamdbin ...). The xsc file is a lost cause though. You
> are shrinking your box, so you'll need to write a new one that has the
> appropriate dimensions rather than the ones you started with.
not to mention that this kind of change will also require proper
equilibration, pretty much just like starting from scratch.
> On 11/13/2014 10:49 PM, Kevin C Chan wrote:
> Dear NAMD users,
> I have run quite a long simulation of a complex system and I do not want to
> "waste" it. I would like to continue the simulation with only part of my
> previous system. Does it exist any option of “atomselect" for the NAMD
> binaries (coor, vel, xsc) so I could use them for continuation?
> Thanks a lot,
-- Dr. Axel Kohlmeyer akohlmey_at_gmail.com http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
This archive was generated by hypermail 2.1.6 : Thu Dec 31 2015 - 23:21:22 CST