[gmx-users] Gromacs2018.5 install with gaussian09 for QM/MM

Dear Gromacs support, I want to install Gromacs 2018.5 with gaussian09 software support in Centos system, I try to use “--with-qmmm-gaussian” when I compile gromacs, but it does not work. I wonder how to compile gromacs with gaussian support, please help me ? The detail command is as follows:

Re: [gmx-users] Error when compiling 2019.2 with -DGMX_MPI=ON

Thanks Mark, I just needed a nudge in the right direction. The MPI wrapper compilers on my system were located in /usr/lib64/mpi/gcc/openmpi/bin Just had to point to them using: -DCMAKE_C_COMPILER= -DCMAKE_CXX_COMPILER= And off it went. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition

Re: [gmx-users] Fwd: atoms are not part of any of the T-Coupling groups

>From your mdp file, I guess you did not couple solvent and ions. How many atoms in your system? and how many for protein, how many for Urea_5ofprot On Tue, May 7, 2019 at 7:41 AM ISHRAT JAHAN wrote: > -- Forwarded message - > From: ISHRAT JAHAN > Date: Tue, May 7, 2019 at

Re: [gmx-users] gromacs.org_gmx-users Digest, Vol 181, Issue 14

On Tue, May 7, 2019 at 12:00 PM < gromacs.org_gmx-users-requ...@maillist.sys.kth.se> wrote: > Send gromacs.org_gmx-users mailing list submissions to > gromacs.org_gmx-users@maillist.sys.kth.se > > To subscribe or unsubscribe via the World Wide Web, visit >

[gmx-users] How to calculate tetrahedral order parameter in GROMACS

Hello, I have two systems. One containing only water and the other one contains protein and water. Using g_select I made water in 1st solvation shell but the use of g_hydorder I cannot understand. I read the disscussion so far disscussed. For these two systems which index I need to choose,

[gmx-users] em.mdp

Hi, I have finished my simulations with coulombtype=PME, but just realized that in em.mdp I incorrectly had coulombtype=cut-off . Is the results incorrect now? and should I re-do my simulations? Thank you for help -- Gromacs Users mailing list * Please search the archive at

[gmx-users] GROMOS 54A8 Force field

With Google http://vienna-ptm.univie.ac.at/?page_id=100 HTH -- Message: 4 Date: Tue, 7 May 2019 09:14:42 +0200 From: Mark Abraham To: Discussion list for GROMACS users Cc: Discussion list for GROMACS users Subject: Re: [gmx-users] GROMOS 54A8 Force field

Re: [gmx-users] Error when compiling 2019.2 with -DGMX_MPI=ON

Hi Dallas, The install guide tries to provide the hint to use the MPI wrapper compilers (mpicc and mpicxx) that are installed alongside the MPI package you installed (but maybe as part of the *mpi-dev package) . Perhaps we can make that more clear. (And if you do, there's no need to set GMX_MPI,

Re: [gmx-users] GROMOS 54A8 Force field

Hi, I would contact the authors and ask them. Mark On Mon, 6 May 2019 at 11:30, Kalyanashis Jana wrote: > Dear users, > Could you please suggest me where I can get the complete package of GROMOS > 54A8 force filed developed by Prof. Dr. Chris Oostenbrink and co-worker ( >

[gmx-users] water mediated Hbond

Dear all I want to determine the water mediated hydrogen between DNA bases and small molecule. What extra flag should I use in gmx hbond command? Is there any other option to capture the water mediated Hbonds? Please suggest something. Sunipa Sarkar -- Gromacs Users mailing list * Please