Re: [gmx-users] Variations of angles in a triclinic box

Dear Tsjerk, Thank you very much for your reply and valuable suggestions, Is possible to simulate using appropriate values in pressure parameters a triclinic box without varying the angles? 2015-04-22 16:19 GMT+02:00 Tsjerk Wassenaar : > Hi Antonio, > > You scale the axes separately. so you

Re: [gmx-users] Variations of angles in a triclinic box

Hi Antonio, You scale the axes separately. so you may stretch one component of a vector, and/or compress one, thus changing the angle. Cheers, Tsjerk On Wed, Apr 22, 2015 at 4:15 PM, Antonio Pizzirusso < antonio.pizziruss...@gmail.com> wrote: > Dear Gromacs users, > > Recently I have used NPT

[gmx-users] Variations of angles in a triclinic box

Dear Gromacs users, Recently I have used NPT ensemble with the following options in mdp file: Pcoupl = berendsen Pcoupltype = anisotropic tau-p= 1.0 1.0 1.0 0.0 0.0 0.0 compressibility = 1.0e-5 1.0e-5 1.0e-5 0.0 0.0 0.0 ref-p