RE: [gmx-users] MD simulation at 318K

ref_t at 318K From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of swagata chakraborty [swagata.chakrabo...@gmail.com] Sent: Tuesday, December 28, 2010 3:17 PM To: gmx-users@gromacs.org Subject: [gmx-users] MD simulation at 318K Hi,

RE: [gmx-users] HPC mpi how to run

From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of gromacs [ptf1...@163.com] Sent: Wednesday, December 15, 2010 9:42 AM To: gmx-users@gromacs.org Subject: [gmx-users] HPC mpi how to run Hi , I have installed PSFTP and PuTTY.

RE: [gmx-users] Crashed run

I think you can use the command "trjcat -f MD1.xtc MD2.xtc -o MD.xtc", you will get one xtc data. From: gmx-users-boun...@gromacs.org [gmx-users-boun...@gromacs.org] On Behalf Of shiva birgani [sh.birg...@gmail.com] Sent: Monday, December 06, 2010 3:16 PM To: gmx-

[gmx-users] LINCS Warnings in the middle of an MD run

Dear All, About the Lincs warnings in Christoph Meier’ problem, is there any improved method or a better way to deal with them? What we can do is to use shorter timesteps or re-start the simulation using a frame before the first lincs warning? [gmx-users] LINCS Warnings in the middle of an MD