Dear Prof. Case,
Thanks for the
helpful suggestion!
It works for me and if I set in my input file ntwr to -10
000 than I got "full" restart files on each 10 000 steps. However, it
continuously saves restart files on each 10 000 steps, i.e. MyRes.rst_10000,
MyRes.rst_20000 and so on. The only problem is that I will obtain 1000 restart
files for a 100ns simulation if I set ntwr=-50 000.
Regards,
Filip
________________________________
From: David A Case <case.biomaps.rutgers.edu>
To: AMBER Mailing List <amber.ambermd.org>
Sent: Tuesday, February 14, 2012 10:04 PM
Subject: Re: [AMBER] Restart file for pmemd not showing all information
On Tue, Feb 14, 2012, Aron Broom wrote:
> I have encountered similar problems with restart files. There seems to be
> ~50% chance of them missing (as Mohd says) ~50 lines or so of coordinates.
We need to look at this. But I think(!?!) the work-around is to set ntwr to a
negative number. Is anyone seeing problems under that scenario?
...thanks...dac
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Received on Tue Feb 14 2012 - 17:30:02 PST
