From: johan strumpfer (johanstr_at_ks.uiuc.edu)
Date: Mon Jan 28 2013 - 02:02:13 CST
Hi Jörg,
As far as I remember, the constant force file doesn't need to be updated.
The atomic position columns in the ref file (which is actually a pdb file)
correspond to the pulling force vectors for each atom and thus should only
be changed if a different force is to be applied.
(You are correct about the constant velocity simulation requiring updated
files but only if you restart your time counter at zero with every
restarted simulation! If, on the other hand, you set the first timestep
value "firsttimestep xxx" to that of of the last timestep in the previous
simulation then the constant velocity ref file must not to be updated).
All the best,
Johan
p.s. I've cc'd the namd-list here so that they can correct me in case my
info is inaccurate / out of date.
On Sun, Jan 27, 2013 at 11:44 PM, Jörg Schönfelder <joerg_at_cib.csic.es>wrote:
> Hi Johan, how are you?
>
> I have a question about restarting a constant force simulation with NAMD
> and I cannot find an answer to this in the manuals or on the namd webpage--bcaec50160654aef7e04d454b4bb--
This archive was generated by hypermail 2.1.6 : Wed Dec 31 2014 - 23:20:53 CST