Hi,
Have a look at this copied a part from AMBER16 manual
"Ntwv" Every ntwv steps, the velocities will be written to the mdvel file. If ntwv = 0, no velocity trajectory
file will be written. If ntwv = -1, velocities will be written to mdcrd, which then becomes a combined
coordinate/velocity trajectory file, at the interval defined by ntwx. This option is available only for
binary NetCDF output (ioutfm = 1). Most users will have no need for a velocity trajectory file and so
can safely leave ntwv at the default. Default = 0. Note that dumping velocities frequently, like forces
or coordinates, will introduce potentially significant I/O and communication overhead, hurting both
performance and parallel scaling.
Best Regards
Elvis Martis
Ph.D. Student (Computational Chemistry)
at Bombay College of Pharmacy
A Kalina, Santacruz [E], Mumbai 400098, INDIA
W www.elvismartis.in
Skype. adrian_elvis12
-----Original Message-----
From: Korey M Reid [mailto:koreyr.unr.edu]
Sent: Tuesday, February 14, 2017 2:45 AM
To: amber.ambermd.org
Subject: [AMBER] Velocity file output AMBER16
Hello Amber users,
I have been searching the web and past ambermd mailing list discussions to find something simple, at what time point are the velocities saved?
>From reading I found in old versions the discussion that the md velocity files were written a half interval between coordinate writeout. Is this still true? If so, can I force amber to write out the coordinates and velocities at the same time corresponding to the same time?
Thank you in advance, this has eluded me for some time.
Best wishes,
Reid
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Received on Mon Feb 13 2017 - 20:30:03 PST
