[gmx-users] 1. better tool: g_hbond or trjorder 2. g_energy: specific heat and compressibility

[David van der Spoel]

Frankie Montenegro wrote:
> OK but I thought your number comes from equipartition theorem, not
> fluctuations. I think I remember correctly someone posting the code on
> the list a while ago.
> 
> Besides, I am also running 3000 SPC waters with Nose-Hoover. After
> 250ps, the number is identical to the one from the example: 12.5
> J/mol.K

did you use
g_energy -nmol 3000 -ndf 6 ?

> 
> F.
> 
> On 9/12/07, Frankie Montenegro <frankie.montenegro at gmail.com> wrote:
>> I am not sure what I'm missing here. I just ran an example from
>> /tutor/water and got even worse
>> number for specific heat, around 12.5 J/mol.K. Sure, it was with
>> Berendsen T-coupling, no shifted VdW, but one would still expect
>> better number.  Anyone?
>> Thanks, Frankie
>>
> _______________________________________________
> gmx-users mailing list    gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please search the archive at http://www.gromacs.org/search before posting!
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> Can't post? Read http://www.gromacs.org/mailing_lists/users.php


-- 
David van der Spoel, Ph.D.
Molec. Biophys. group, 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