irest=0 and ntx=1 is commonly used for cases where there are no velocities
to read- such as from a minimization restart. sometimes people will use this
even if velocities are present, if they do not want to use them.
for your problem, it is difficult to help if we don't know why it stopped.
On Wed, Mar 31, 2010 at 2:19 PM, maya maya <harish.maya83.gmail.com> wrote:
> 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 - 11:30:04 PDT
