Hi Amber users,
I would like to do the MD with different velocities for the same system.
So I used ig=-1 and also modified irest and ntx to 0 and 1 respectively in
the input file. But when I analyzed the trajectories it was identical even
though each trajectory used different velocities (shown in the
corresponding MD output file). Why it is so? Am I missing something?
or doing something wrong?
Input file
&cntrl
imin=0,irest=0, ntx=1,
dielc=1.0, cut=9.0,
ntt=1, temp0=300.0, tautp=0.1,
ntp=1, taup=0.1,
ntb=2, ntc=2, ntf=2,iwrap=1,
nstlim=20000, dt=0.002,ntwx=500
ig=-1,
ntr=1,restraint_wt=6.0,restraintmask='(:1-536 & !.H=)',
ntpr=500,
&end
Thanks in advance.
--
Rinsha. C H
Research Scholar
Theoretical and Computational Chemistry Lab
Department of Chemistry
NIT Calicut
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Received on Mon Jan 21 2019 - 05:00:03 PST
