[gmx-developers] Velocities to start leapfrog

[Pablo Campomanes]

Dear David,

Thank you very much for your reply.

I though that the velocities generated in that routine were the  
corresponding velocities at time t0 (not shifted to t0-dt/2 yet).

Best regards,

Pablo.

On Jan 18, 2010, at 8:31 AM, David van der Spoel wrote:

> On 1/17/10 11:28 PM, Pablo Campomanes wrote:
>> Dear gmx-developers,
>>
>> After having a look to gromacs source code for quite a long time, I  
>> am
>> still wondering in where initial velocities generated using the  
>> grompp
>> utility (I assume v(t0)) are shifted to v(t0 - dt/2) in order to  
>> start
>> the leap-frog algorithm in "update.c"
>>
>> Could anybody shed some light in this issue?
>
>
> src/gmxlib/random.c, routine:
> void maxwell_speed(real tempi,int seed,gmx_mtop_t *mtop, rvec v[])
>
>>
>> Thanks in advance for your help,
>>
>> Pablo
>>
>> _____________________________________________
>> Pablo Campomanes
>> Laboratory of Computational Chemistry and Biochemistry
>> BCH 4118 EPF Lausanne
>>
>
>
> -- 
> David van der Spoel, Ph.D., Professor of Biology
> Dept. of Cell & Molec. Biol., Uppsala University.
> Box 596, 75124 Uppsala, Sweden. Phone:	+46184714205. Fax: +4618511755.
> spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
> -- 
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://lists.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-developers-request at gromacs.org.