[gmx-users] Keep having to path gromacs when opening a new terminal

Hello Users, I've compiled GROMACS successfully on my machine, but the gmx_mpi command is not recognized until I enter the command source /usr/local/gromacs/bin/GMXRC everything works fine after, but is there a way I can avoid having to enter that command every time I begin a new session?

Re: [gmx-users] XVG Plotting by Grace

try "xmgrace 'filename.xvg'" instead From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Mahmoud Mirzaei Sent: Tuesday, June 18, 2019 6:31:25 AM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] XVG Plotting by Grace Dear GMX

Re: [gmx-users] Grompp not producing tpr files

-zero_total_chargedata=02%7C01%7Cisraele%40cpp.edu%7C2e9ffeb3f8ad43fb2e1008d6f3ae51a3%7C164ba61e39ec4f5d89ffaa1f00a521b4%7C0%7C0%7C636964327356046756sdata=HGXGwqEHbNRahSnmfaF8AswV11uD0%2B%2B9wp6tjm%2FQRLg%3Dreserved=0 On Tue, 18 Jun. 2019, 1:17 pm Israel Estrada, wrote: > Thanks again for the replies, > &

Re: [gmx-users] Grompp not producing tpr files

appen. Which version did you use to run this? If it is a version before 2018, can you try the newer versions to see if the error persists? Cheers Paul On Thu, 13 Jun 2019, 17:04 Israel Estrada, wrote: > Thanks for the replies! > > Mark, the process seemed to "finish"

Re: [gmx-users] Grompp not producing tpr files

13 Jun, 2019, 1:35 AM Mark Abraham, wrote: > Hi, > > Was grompp exiting normally, or crashing? Are you looking in the right > place, for a file of the right name? :-) > > Mark > > On Wed., 12 Jun. 2019, 18:42 Israel Estrada, wrote: > > > Hello users, > &

[gmx-users] Grompp not producing tpr files

Hello users, I'm running into problems trying to grompp; I'm using the command gmx grompp -f ions.mdp -c etc_box.gro -o ions.tpr -p topol.top and the process shows no error messages, but output files are not being generated. I'm running this on a small molecule, about 20 atoms, with the

[gmx-users] Fw: Attempting REMD tutorial by Mark Abraham

From: Israel Estrada Sent: Wednesday, May 29, 2019 3:15 PM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: Attempting REMD tutorial by Mark Abraham Hi all, I'm attempting to follow Mark Abraham's introduction to REMD. (http://www.gromacs.org