Hi,
You'll learn a lot more, and have confidence that you are getting what you
want, if you make a tiny system in vacuum, so you can observe how changes
in your topology propagate through grompp into your .tpr file. Use gmx dump
-s to see.
Mark
On Tue, Jun 12, 2018 at 10:25 AM Apramita Chand
Dear Justin and David,
Thanks for your replies. So as I understand from your answers, I need to
put the sigma and epsilon for my atomtypes (without any conversions) under
the C6 and C12 columns in ffnonbonded.itp and these numbers will be
interpreted as sigma and epsilon when I specify the
Den 2018-06-11 kl. 11:20, skrev Apramita Chand:
Please clarify these following doubts regarding combination rules in gromos
force field:
1. The ffnonbonded.itp contains c6, c12 terms. If I choose combination rule
1 , it takes V and W as C6 and C12 as given. If combination 2 or 3 are
chosen ,
On 6/11/18 5:20 AM, Apramita Chand wrote:
Please clarify these following doubts regarding combination rules in gromos
force field:
1. The ffnonbonded.itp contains c6, c12 terms. If I choose combination rule
1 , it takes V and W as C6 and C12 as given. If combination 2 or 3 are
chosen , then
Please clarify these following doubts regarding combination rules in gromos
force field:
1. The ffnonbonded.itp contains c6, c12 terms. If I choose combination rule
1 , it takes V and W as C6 and C12 as given. If combination 2 or 3 are
chosen , then are the values converted to sigma and epsilon
