[gmx-users] double precision energy minimization show zero pressure in gromacs 4.5.5
yxc169 at case.edu
Thu Apr 26 20:43:00 CEST 2012
I suppose I can calculate virial manually ... but thought there might be a
glitch in the code when making a transition from 4.0 to 4.5. I sent an
e-mail to gmx-developers.
On Thu, Apr 26, 2012 at 1:00 PM, Justin A. Lemkul <jalemkul at vt.edu> wrote:
> On 4/26/12 12:36 PM, Yongchul Chung wrote:
>> Well, actually it has a meaning in the simulation that I am carrying out.
> Ah, I remember a discussion about this some time ago and was recalling the
> wrong side of it ;) What you're doing is relying on the virial to dictate
> the pressure then. There have been a vast amount of changes between 4.0.7
> and 4.5.5 so hopefully someone who has been involved with such action will
> know more. It could be a sneaky bug, but I'm not stating that with 100%
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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