Date: Thu, 1 Sep 2022 19:01:14 +0530
Dear Users,
I am running a CpHMD simulation in explicit solvent. I am interested
in calculating an important dihedral angle. Upon the calculation of the
dihedral angle over time, I have seen too many fluctuations which look
absurd to us. In the attached figure you can see that there are some peaks
which travel from +180 to -180 in no time. I am also attaching the input
for the production run herewith.
Production
&cntrl
imin=0, ntx=5, irest=1,
iwrap=1, nstlim=10000000,
dt=0.001, temp0=300.0,
ntpr=5000, ntwx=5000,
cut=10.0, ntb=1, ntp=0,
ntt=3, gamma_ln=2.0,
icnstph=2, solvph=8.0,
ntcnstph=500, ntrelax=200,
saltcon=0.1, ig=-1,
/
Is ttis input correct for the production run of CpHMD in explicit solvent?
If there is any change please let me know. Any help will be appreciated.
With regards,
Dulal Mondal
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(image/png attachment: cpptraj_dihedral_his64.png)
