Hi,
I have been trying to combine the tutorials for ph replica exchange in
implicit solvent (
http://jswails.wikidot.com/ph-remd), and constant ph
simulations in explicit solvent (
http://jswails.wikidot.com/
explicit-solvent-constant-ph-md) to perform replica exchange in explicit
solvent.
I used the following input file for my production run
imin=0, irest=1, ntx=5, ntxo = 2
ntpr=1000, ntwx=1000, nstlim=3000,
dt=0.002, ntt=3, tempi=300,
icnstph=2, ntcnstph=100, ntrelax=200,
solvph=8.0, saltcon=0.1, temp0=300.0,
ntc=2, ntf = 2, gamma_ln=1.0, ig=-1, ntp=1,
cut=8, ntb=2, iwrap=1, ioutfm=1,
However, whenever i include the icnstph=2 parameter, I get the following
error
message *"forrtl: severe (18): too many values for NAMELIST variable" *
pointing
to the input cpin file. I did not have any problems using the same cpin file
for the equilibriation run without the icnstph=2 parameter, or with the
entire imlicit solvent tutorial.I am not sure if I am doing something wrong
in combining the two tutorials. Would appreciate help with this issue. I am
using amber 16 update13.
Maya
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Received on Fri Apr 13 2018 - 12:30:03 PDT
