Dear amber !
The following input file in the gb tutorial i mentioned earlier
it is regarding the mdrun from the equillibration out put ,
in the mdrun they have given the script as
run MD at 300K
&cntrl
ntc=2, ntf=2,
cut=12.0, igb=2, saltcon=0.2, gbsa=1,
intdiel=1.0, extdiel=78.5,
ntpr=50, ntwx=50,
nstlim = 25000, dt=0.002,
ntt=1, tempi=300.0, temp0=300.0, tautp=2.0,
ntx=1, irest=0, ntb=0,
nscm = 1000,
/
eof
why they have given the ntx= 1 and the irest=0 insted of ntx=5 and irest=1,
i want to know which is correct .
if the mdrun stoped at mid , how to restart (what values should be assigned
to the earlier values)
regards
maya
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Received on Wed Mar 31 2010 - 11:30:03 PDT
