[gmx-users] Check the 1-4 interactions, and the non-bonded pairs in the output

[Alessandra Villa]

Hi

On Thu, Dec 5, 2019 at 7:01 PM Suvardhan Jonnalagadda <
j.su.vardhan at gmail.com> wrote:

> Hi all,
>
> I have performed NPT simulation in GROMACS 5.4.1. In the 'forcefield.itp'
> file I have mentioned 'gen-pairs' as 'yes', and also the 'Fudge-LJ' was
> specified. From the output I want to check and confirm the LJ parameters of
> 1-4, and non-bonded pairs. How do I check it?
>

gmx dump -s topol.tpr  reads tpr file  and prints that to standard
output in a readable format.

If you are implementing an existing force field you could check that the
values of
all the potential energy terms are  the one excepted for that geometry (e.i
obtained from another source)

Best regards
Alessandra




> Thank you,
>
> Best regards,
> Vardhan
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