Page 139 in the manual, usually a good source of information.
"You must also specify the period for Monte Carlo steps, ntcnstph (for
period n, a Monte Carlo step is performed every n steps). Note that only
one residue is examined on each step, so you should decrease the step
period as the number of titrating residues increases to maintain a con-
stant effective step period for each residue. We have seen good results
with fairly short periods, in the neighborhood of 100 fs effective
period for each residue (e.g. ntcnstph=5, dt=0.002 with about 10
residues titrating)."
On 1/12/11 11:27 AM, nicholus bhattacharjee wrote:
> Dear community,
> I want to know in constant pH simulations which
> option in the input controls the number of Monte Carlo Steps? For example my
> input file is
>
> Test of constant pH in GB on HEWL
> &cntrl
>
> ig=49,
> nstlim =2500000
> cut=30.0, scee=1.2, igb=2, saltcon=0.1,
> ntx=1, irest=0, ntb=0, ntpr=500,
> dt=0.002, nrespa=1,
> ntt=1, tempi=300.0, temp0 = 300., tautp=2.0,
> ntc=2, ntf=2, tol=0.000001,
> ntwr =500, ntwx=500, rgbmax=30.0
> icnstph=1, ntcnstph=1, solvph=1.0
> /
>
> In the cpout file I am getting 499 delta records after each full record i.e.
> after every 500 steps
>
> Thank you for your answer in advance.
>
--
Dr. Adrian E. Roitberg
Associate Professor
Quantum Theory Project, Department of Chemistry
University of Florida
Senior Editor. Journal of Physical Chemistry.
on Sabbatical in Barcelona until August 2011.
Email roitberg.ufl.edu
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Received on Wed Jan 12 2011 - 03:00:03 PST
