Re: [gmx-users] Using external force field with GROMACS

Hi, I don't understand your description of the problem, but you don't need to do anything with gmxlib in order to follow my solution, so make your life easy and do that. Mark On Mon, 31 Jul 2017 10:36 Souparno Adhikary wrote: > Hi, > > There's a new problem. Sysadmins

Re: [gmx-users] Using external force field with GROMACS

Hi, There's a new problem. Sysadmins installed the GROMACS 5.1.4 as a module in the cluster. We need to load it everytime we login as "module load gromacs-5.1.4". Now, if I mention GMXLIB path to the new forcefield files, the previous default installation of gromacs (4.5.6) points to it. How can

Re: [gmx-users] Using external force field with GROMACS

Hello, You can also set the variable of GMXLIB so that pdb2gmx can find the force field you want to use, like: GMXLIB=/ path /charmm36m.ff Best, Qinghua On 07/28/2017 10:53 AM, Souparno Adhikary wrote: Hi, I want to use the latest CHARMM36m force field which I downloaded from MacKerell

Re: [gmx-users] Using external force field with GROMACS

On 28/07/17 10:53, Souparno Adhikary wrote: Hi, I want to use the latest CHARMM36m force field which I downloaded from MacKerell group's website. I use a common HPC system and do not have an administrator account. Can you give me an idea how I can add this forcefield to the pdb2gmx options? We

Re: [gmx-users] Using external force field with GROMACS

Hi, On Fri, 28 Jul 2017 10:53 Souparno Adhikary wrote: > Hi, > > I want to use the latest CHARMM36m force field which I downloaded from > MacKerell group's website. I use a common HPC system and do not have an > administrator account. > > Can you give me an idea how I can