[gmx-users] Collision

Hello all, I created a graphene sheet and performed energy minimization, after energy minimization I found that parts of the graphene sheet was moved from the box bottom to the box topside at the same place (as if it was translated upwards). I looked online for the problem and I understood that I

[gmx-users] How GROMACS can be compiled with subsystem Ubuntu 18.04 on Windows Server 2019 Standard?

How GROMACS can be compiled with subsystem Ubuntu 18.04 on Windows Server 2019 Standard. Installed CUDA for win serwer 2019 and Windows drivers for Xeon Phi ( mpss 3.8.3). I have Dell Poweredge R720 with: 1x Intel Xeon Phi 7120p, 2x Intel Xeon E-2695v2 and GPU Geforce RTX 2060 SUPER. I don't

[gmx-users] uni axial deformation with semi-isotropic pressure coupling at 1 bar

Dear all, While using 'deform' option for elongation in Z direction, I have set the compressibility to zero. Should I set pressure in z direction also zero (ref_p =0 ) or 1 in that direction. I need to extract -Pzz for plotting stress-strain. Thanks -- Gromacs Users mailing list * Please

Re: [gmx-users] error on graphene sheet simulation

Hi, That tutorial is not from the GROMACS team, it is provided by a user. Anyway, something is wrong with your topology. The CHARMM forcefield used in that tutorial has the atomtype CG2R61 available, so it should be defined in your topology as long as you include the CHARMM36 forcefield. Can

Re: [gmx-users] Performance issues with Gromacs 2020 on GPUs - slower than 2019.5

Hi, sorry for it! https://faubox.rrze.uni-erlangen.de/getlink/fiUpELsXokQr3a7vyeDSKdY3/benchmarks_2019-2020_all Cheers, Andreas On 27.02.20 17:59, Szilárd Páll wrote: On Thu, Feb 27, 2020 at 1:08 PM Andreas Baer > wrote: Hi, On 27.02.20 12:34, Szilárd

[gmx-users] GROMACS 2019.6 patch release available

Hi GROMACS users, The official release of GROMACS 2019.6 is available! The sixth patch release fixes several issues found since the previous patch release of GROMACS 2019. We encourage all users of the 2019 series to update to 2019.6. Please see the link to the release notes below for more

[gmx-users] error on graphene sheet simulation

while going through your tutorial on graphene sheet i was facing an error. https://erastova.xyz/teaching/practical-simulations-for-molecules-and-materials/material-simulations/graphene-simulation-set-up/ NOTE 2 [file nvt.mdp]: The Berendsen thermostat does not generate the correct kinetic