Hi Dallas,
thanks for your answer. I saw README file in gromos54a7_atb.ff from ATB
server.
My system contains lipid molecules and small molecule. For lipid molecules,
Justine Lemkul suggested to use gromos53a6_lipid.ff. How to use both
of gromos54a7_atb.ff
and gromos53a6_lipid.ff in topology
Sounds bit like it may be overheating. Are all ventilation fans fully
operational?
On Mon, 2 Mar. 2020, 2:38 pm Bogdanov, Vladimir, wrote:
> Hi all,
>
> I installed Gromacs2020 on ubuntu18.04 (nvidia-smi 440.59, CUDA 10.2), but
> when I did make check, my PC turned off. I also tried to install
Hi all,
I installed Gromacs2020 on ubuntu18.04 (nvidia-smi 440.59, CUDA 10.2), but when
I did make check, my PC turned off. I also tried to install Gromacs2018.2,
Gromacs2018.6 and I have got the same problem. When I tried to do mdrun, my PC
also shut down. I also tried the following
Hi all,
I have installed
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Did you read what the ATB told you about the topologies it generates, and
what forcefield you have to use? There is a warning posted on the page
where you download your topology files that applies directly to this error
you have encountered:
"*Warning!* This molecule contains non-standard atom
This all sounds like
http://manual.gromacs.org/documentation/current/user-guide/terminology.html#gmx-pbc
Remember, the box is just a visualisation of what the system looks like,
and you can move that box anywhere. What is in the center of the box is
entirely up to you and the post processing you
Hi gromacs users,
I am doing MD simulation of my system (DPPC lipid + 2 drug molecules +
water molecules) using gromacs 2019.
I used ATB for drug molecules and Membrane Protein: KALP15 in DPPC
gromacs tutorial method for lipid molecules (based on Justin Lemkul
suggestion in my previous post:
