Hello Amber users,
I am doing simulations is parallel using sander.MPI command in Amber9. I did
1 ns simulation. The output file (md.out) shows that the 1 ns simulation was
completed
successfully. But when I opened the restrt file and it shows the co-ordinate
for 860 ps instead of 1000 ps. And when I restart the simulation it starts
at 860 ps instead of 1ns, but the mdout file shows the simulation went on
well till 1ns. I am not sure why my restrt file doesn`t have final crd for
1000ps. My input file for the MD simulation was
MD Generalise Born, no cut off
&cntrl
imin = 0, ntb = 0,
igb = 5, ntpr = 100, ntwx = 1000,
ntt = 3, gamma_ln = 1.0,
tempi = 300.0, temp0 = 300.0,
nstlim = 500000, dt = 0.002,
cut = 999, ntwr = 10000,
/
I will appreciate your comments.
Amit
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Received on Sun Jan 21 2007 - 06:07:22 PST
