> The first one is: Is it possible to reset the "time" in an MD simulation?.
> ( I am restarting the simulation and would like my times in the output
> file to start at 0)
You can set the time manually with 't=xxx.xxx' in the &cntrl namelist,
however this will be ignored if irest=1, I.e. you are restarting a
simulation and reusing the velocities. You can work around this by editing
the first line of the restart file where you will see the time printed -
changing this will change the time printed in the mdout file.
> Question 2:
> Is it possible to write comments on input files?.
> this way I dont forget what my scripts do :)
You can use an '!' at the end of lines in order to include comments. I.e.
NMA: 10 steps MD - Pure QM/MD - no temperature coupling
&cntrl
imin =0,irest=1,ntx=5,
nstlim=10, dt=0.0005, !sets number of steps + time step
ntwx=0,
nscm=0,tempi=300.0, !sets COM motion options + initial temp
temp0=300.0,
scee=1.2, ntpr=1,
ntb=0, cut=999., !no periodic boundaries and large cut.
ntt=0,
ifqnt=1, igb=1,
/
&qmmm
qmmask='.*',
qm_theory='PM3', qmcharge=0, qmgb=0
/
However, this may be implementation specific - also the maximum line length
may also be implementation specific so your mileage may vary - I would just
try it and see how you get on.
All the best
Ross
/\
\/
|\oss Walker
| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
|
http://www.rosswalker.co.uk | PGP Key available on request |
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Received on Sun May 11 2008 - 06:07:30 PDT
