HI
all the time scales in the input file are mentioned in ps.
For instance dt = 0.002 means 2fs time step.
if you want to know the time simulation, then time (ps) = nstlim * dt.
for 100 ns = 100000 ps with dt = 0.002 ps your nstlim must be 50000000.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Rana Rehan Khalid <rrkhalid.umich.edu>
Sent: 16 September 2017 22:22
To: AMBER Mailing List
Subject: [AMBER] simulation time
Hi Everybody
If I want to run the simulation in amber for 100ns what would be the values
of these flags. Actually i am confused between pico and nano.
nstlim=50000,
dt=0.002, this is for 100ps duration time.
nstlim=?? for 50 nenosec
Regards
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Received on Sat Sep 16 2017 - 11:30:02 PDT
