[gmx-users] simulation on graphite sheet

[Alessandra Villa]

Hi,

On Tue, Feb 11, 2020 at 2:13 PM Devargya Chakraborty <
devargyachakraborty.kgp at gmail.com> wrote:

> Hello,
> I was thinking of simulating a liquid on graphite surface and have made a
> system but couldnt simulate it. while doing the nvt simulation, after some
> time i am getting lincs error. can anybody help me, if you want i can send
> you the files.
>
> Just some general suggestions:
1) Perform energy minimization before setting the MD simulation.
2) check that you are using a time step compatible with the applied force
field, and that the constraint conditions are in line with force field.
(see
http://manual.gromacs.org/documentation/current/user-guide/mdp-options.html?highlight=lincs#bonds
)
3) check the system is properly equilibrated (e.i temperature)

Best regards
Alessandra




> Thanks,
>
> Devargya chakraborty
> PhD scholar
> computational nano-science lab
> IIT-patna
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