Hi,
I want to compile gromacs 2016.1 with ORCA 4.0.1 and I was going through
the file CMakeList.txt and I arrived at the following inputs in line
264[1]. So when I compile GROMACS2016 with ORCA this do I have to call this
command somehow? Also looking at [1] I see that "None" is mentioned twice.
macs.org_gmx-users digest..."
>
>
> Today's Topics:
>
>1. Re: Confusions about rlist>=rcoulomb and rlist>=rvdw in the
> mdp options in Gromacs 2016 (or 2018) user guide?? (Szil?rd P?ll)
>2. Re: cudaMallocHost filed: unknown error (Szil?rd P?ll)
>
Hello everyone,
I was wondering if GROMACS 2016(or 2018) can be interfaced with any QM
program like GAMESS-US or ORCA.
So far from my searches I found out that it can be done using GROMACS
version 5 and DFTB3 according to this website:
Hi all,
I am trying to install g_mmpbsa gromacs package(
http://rashmikumari.github.io/g_mmpbsa/) but it's not working. Can anyone
please guide me through the installation process of this package?
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Hi,
I am extremely new to gromacs and I want to calculate the entropy of a
protein-ligand system. I have ran energy minimization and equilibriation on
the complex. I have looked into gmx anaeig but I can't figure out how to do
use this command to get the entropy. Can someone help me with an
In order to do an energy minimization and md simulation is it a must to
create a box around your molecule of interest(whether it be a small or
macro molecule). If so can you please explain why?
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Hey I have been trying to convert S100A8A9(has two chains) to .gro but
after energy minimization I am not getting an integer for the total charge
of the system.
Secondly when I try to do molecular dynamics simulation using these
parameters:
; 0.5 ps NVT production with Langevin thermostat and
