Thanks for you reply , I got it
在2015年04月15 22时30分, "Daniel Roe"<daniel.r.roe.gmail.com>写道:
Hi,
On Wed, Apr 15, 2015 at 8:05 AM, windy <chxp_moon.163.com> wrote:
> I used to restart a md trajectory from md.rst file, but how the right parameter setting?
irest=1: Restart the simulation, reading coordinates and velocities
from a previously saved restart file.
ntx=5: Coordinates and velocities will be read from either a NetCDF or
a formatted (ASCII) coordinate file.
> We know that md.rst file contain velocity messages, Then if I Set ig = -1, is the trajectory started using the rst file velocity messages or begain a trajectory by give it a random force? Anyone can confirm that?
If irest=1/ntx=5 the velocities from the restart file are used, period.
Hope this helps,
-Dan
>
> Then, are there any other parameters can ensure the consistence of MD trajectory ?
>
> Thanks for you answers.
>
>
>
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>
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Fri Apr 17 2015 - 03:00:02 PDT
