Give this a try - it worked for me with both cpu & gpu versions of pmemd
with NVE simulations. Increasing the shake tolerance can help with
energy conservation.
MD NVE
&cntrl
imin = 0, irest = 1, ntx = 7,
cut = 9.0,
ntc = 2, ntf = 2, tol = 0.0000005
nstlim = 7500000, dt = 0.001,
ntt = 0, ntb = 0, ntb =1 ,
ntpr = 2000,
ntwx = 2000,
ntwr = 2000,
ioutfm = 1,
iwrap = 1
/
&ewald
dsum_tol = 0.000001
/
-- ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Dr. George M. Giambasu
Rutgers, The State University of New Jersey
174 Frelinghuysen Road, Room 308E Piscataway,
NJ 08854, USA giambasu.rutgers.edu
www.rci.rutgers.edu/~giambasu
Office: 1-848-445-5223 Cell: 1-612-644-8285
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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Received on Tue Apr 04 2017 - 17:00:02 PDT
