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.
--
Nicholus Bhattacharjee
PhD Scholar
Department of Chemistry
University of Delhi
Delhi-110007 (INDIA)
Phone: 9873098743(M)
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Received on Wed Jan 12 2011 - 02:30:03 PST
