Re: [gmx-users] NVT error

Please don't reply to the entire digest, and be sure to change the subject line. On 8/14/17 9:51 AM, Faez Iqbal Khan wrote: Dear Justin, I talk to administrator They said: "Dear Faez, I picked this up in your error file: There is no domain decomposition for 105 ranks that is compatible wi

Re: [gmx-users] NVT error

On 8/13/17 12:45 PM, Faez Iqbal Khan wrote: Hi I am running MD simulation of Pro-Lig complex using protocol provided by Justin Lemkul. http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin/gmx-tutorials/complex/06_equil.html

Re: [gmx-users] NVT error

) non-Protein(SOL + ions) From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se on behalf of Mehreen Jan Sent: Friday, February 10, 2017 1:37:09 PM To: gromacs.org_gmx-users@maillist.sys.kth.se Subject: [gmx-users] NVT error VNT error: 5.0.7 ff 43A1 error: In

[gmx-users] NVT error

VNT error: 5.0.7 ff 43A1 error: Invalid T coupling input: 1 groups, 2 ref-t values and 2 tau-t values read from gromacs mail list "Precisely what it says. You specify one group to be coupled (System), but then provide coupling information for two groups." i have no idea to correct my own NVT a

Re: [gmx-users] nvt error

On 11/2/15 9:13 AM, Urszula Uciechowska wrote: Hi, During nvt simulations I obtained an error message: --- Program mdrun_mpi, VERSION 5.0.6 Source code file: /scratch/60488192.batch.grid.cyf-kr.edu.pl/gromacs-5.0.6/src/gromacs/mdlib/pme.c,

[gmx-users] nvt error

Hi, During nvt simulations I obtained an error message: --- Program mdrun_mpi, VERSION 5.0.6 Source code file: /scratch/60488192.batch.grid.cyf-kr.edu.pl/gromacs-5.0.6/src/gromacs/mdlib/pme.c, line: 754 Fatal error: 11 particles communicated

Re: [gmx-users] nvt error

On 8/10/14, 5:38 AM, Prajisha Sujaya wrote: *im running protein-ligand complex using GROMOS96 43a1 force field* *while performing nvt step im getting this error, i have used protein-ligand tutorial nvt file to run the complex* Ignoring obsolete mdp entry 'title' Back Off! I just backed up md

Re: [gmx-users] nvt error

Dear Prajisha, It seems that u dont have neutralized system. paste your nvt.mdp file , as ur nvt file may have some problem and add -neutral command at the time of addition of ion ( genion ). And it will be better more if you paste your command so we can discuss more. With Best Wishes, Ra

[gmx-users] nvt error

*im running protein-ligand complex using GROMOS96 43a1 force field* *while performing nvt step im getting this error, i have used protein-ligand tutorial nvt file to run the complex* Ignoring obsolete mdp entry 'title' Back Off! I just backed up mdout.mdp to ./#mdout.mdp.5# WARNING 1 [file nvt.