Mark Zottola wrote:
Dil,
Thanks for the post. However, my original job was set for 750 ps
and ran successfully. Now, I would like to run an additional 750 ps.
The tbpconv seems more for restarting after a crash or modifying the
original system. I only want to achieve a 1.5 ns simulation. So my
questions remain.
answer was correct nevertheless. tpbconv -f -e -s -o -until 1500
Thanks,
Mark
On 8/19/07, *Dilraj Lama* <[EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>>
wrote:
> I know this will get an rtfm response, however, I am writing this
after
> looking at the online help pages and perusing the email archive.
>
> Simply put, I have a 750 ps simulation that I want to run for
another 750
> ps. Is there a clear explanation somewhere for how one should do
this?
use tpbconv with -extend option
> Specifically, if I shut off the gen_vel option in my mdp file and
use the
> the "-t" option to specify my first trajectory file are these the
only
> changes necessary? If I keep all other options identical will I
get the
> 750
> ps continuation I desire?
There is no need to change the mdp file.Have a look at the tpbconv
options.
>
> Thanks for the help.
>
>
> Mark
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--
Dilraj Lama,
Graduate student,
Bioinformatics and Biomolecular Simualtion lab,
Dept. of BSBE;IITK-kanpur,
Uttar pradesh,India-208016.
email:[EMAIL PROTECTED] <mailto:email:[EMAIL PROTECTED]>,
[EMAIL PROTECTED] <mailto:[EMAIL PROTECTED]>
mob:09415473973
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________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
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