Re: [gmx-users] double precision energy minimization show zero pressure in gromacs 4.5.5

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. Greg On Thu, Apr 26, 2012 at 1:00 PM, Justin A. Lemkul wrote: > > > On 4/26/12 12:36 PM, Yongchul Chung wrote: > >> Well, a

Re: [gmx-users] double precision energy minimization show zero pressure in gromacs 4.5.5

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. The

Re: [gmx-users] double precision energy minimization show zero pressure in gromacs 4.5.5

On 4/26/12 11:00 AM, Yongchul Chung wrote: Hi all, I am carrying out energy minimization on bulk polymer system (N~2) with integrator = l-bfgs in double precision gromacs 4.5.5. I am using tabulated force-fields for bonded, and non-bonded interactions. In the force field, the coulombic in

[gmx-users] double precision energy minimization show zero pressure in gromacs 4.5.5

Hi all, I am carrying out energy minimization on bulk polymer system (N~2) with integrator = l-bfgs in double precision gromacs 4.5.5. I am using tabulated force-fields for bonded, and non-bonded interactions. In the force field, the coulombic interaction is set to zero, hence, the output is