Thank you for reply ,it means that if I am setting ntt=1,tempi=0 and tempo=300 then
in this case I can not use random number system.
> Hi Sangita
>
>> So if I use ntt=1,tempi=0 and tempo=300 then should I set ig value or I
>> can do
>> without it.
>> Is it necessary to set ig value during MD simulation or will it
>> consider default
>> value
>> 71277.
>
> No, with the Berendsen thermostat the random number stream is used only to
> seed the initial velocities when the initial temperature is non-zero. If you
> are restarting the velocities are read from the restart file so no seeding
> of velocities is done and the random number stream is not used.
>
> You can try this out for yourself. Try setting up a 100 step run, with
> ntpr=1. Then run it 3 or 4 times from the same restart files just changing
> the value of ig each time and you should see that the results are the same
> if you use ntt=1 but different if you use ntt=3.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> ---------------------------------------------------------
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Adjunct Assistant Professor |
> | Dept. of Chemistry and Biochemistry |
> | University of California San Diego |
> | http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |
> | Tel: +1 858 822 0854 | EMail:- ross.rosswalker.co.uk |
> ---------------------------------------------------------
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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Sangita Kachhap
JRF
BIC,IMTECH
CHANDIGARH
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Received on Sat Aug 14 2010 - 12:30:03 PDT
