Dear Gromacs community
I am trying to run a simulation of choline molecule but found various
errors concerning to bonds, angles and dihedrals during the minimization.
Part of the top file (line number in the first column):
...
29 [ bonds ]
30; aiaj funct
311 4 1; N C
Hi Ghosh,
Thanks for your answer.
But I'm not sure if I understood what you meant.
I already used insert-molecules command to create a box with the cationic
species.
Now, should I use the same command to include the anionic species into the
box?
Best
*Prof. Dr. Ednilsom OrestesDepartamento de
*
-- Forwarded message --
From: Ednilsom Orestes
Date: 2017-09-05 15:32 GMT-03:00
Subject: Ionic liquid simulation problem.
To: gromacs.org_gmx-users@maillist.sys.kth.se
Dear GROMACS Community,
I am very new with GROMACS I am trying to run a simulation of an ionic
liquid (1-butyl-3
Dear GROMACS Community,
I am very new with GROMACS I am trying to run a simulation of an ionic
liquid (1-butyl-3-methyl-imidazolium and hexafluorophosphate) according to
the following protocol:
1. Prepared the respective PDB files and added/modified the OPLS/AA force
field parameters updating the