Hi Rinu,
See what forcefield files you include in your topology, then go to the force
field folders and check if those indeed have that atom types.
You must indeed be missing the CA type. Likely, you just forgot to include some
topology file.
V
On 2 Jul 2014, at 10:23,
Hi,
trjconv is a very versatile tool.
if you do trjconv -h it will tell you:
Option -center centers the system in the box. The user can select the group
which is used to determine the geometrical center. Option -boxcenter sets the
location of the center of the box for options -pbc and -center.
Thank you, Mark. It makes sense.
I am using FF developed by other group, that was run in Discover before. I am
not sure I like how the plots of potentials look.
V
Huge forces lead to crazy displacements whose next forces are looked up
outside the boundaries of your table, which leads to a
