Hello,
I'm trying to simulate a box of water as part of a student lab, but am finding that when I run the production step no .rst file is produced as output.
The command I am running is
$AMBERHOME/bin/sander -O -i 4_md.in -o wat_md.out -p wat.prmtop -c wat_equil.rst -r wat_md.rst -x water.mdcrd
And the contents of my 4_md.in are
&cntrl
imin = 0, irest = 1, ntx = 7,
ntb = 2, pres0 = 1.0, ntp = 1,
taup = 2.0,
cut = 9.287, ntr = 0,
ntc = 2, ntf = 2,
tempi = 300.0, temp0 = 300.0,
ntt = 3, gamma_ln = 1.0,
nstlim = 20000, dt = 0.001,
ntpr = 100, ntwx = 1, ntwr = 1000
/
The minimization, defrost, and equilibration steps _seem_ to have gone according to plan.
Has anyone encountered an issue like this before? Is there additional information that would be useful for troubleshooting?
Thanks,
Amy
Assistant Professor of Physics
CU Denver | Downtown Campus
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Received on Wed Apr 14 2021 - 10:00:02 PDT
