Hi,
I am having a significant amount of trouble running NVE dynamics without substantial temperature and energy drift. My input file is,
&cntrl
imin = 0,
cut = 16.0,
ntb = 0,
ntc = 1,
ntf = 1,
tol = 0.000001,
irest = 1, !Set to 1 to restart
ntx = 5, !Set to 5 when you need to restart equil run
ntpr = 1000, !print detials to log every step
ntwx = 1000, !write coordinates to mdcrd every step
ntwr = 1000, !write restart file every step
ntt = 0,
jfastw = 4,
fcap = 0.1,
ig = -1, !random seed
t = 0.0,
nstlim = 1000000,
dt = 0.001,
!ifqnt = 1,
/
&ewald
dsum_tol = 0.000001, ! Increase PME accuracy
/
END
I've read some forums on this issue, but I have had little success getting the simulation to work properly. I had previously run equilibration in an NVT ensemble for 10ns, and the simulation appears to have converged. Shake does not solve the problem, nor does it seem to help. I can fix the problem by reducing the time step to 0.1fs, but this seems absurdly low. For your reference, the system has roughly 25,000 atoms. Could someone let me know if there are any significant problems with my input?
Thanks,
Jim Snyder
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Received on Mon Jul 01 2013 - 21:00:03 PDT
