I see. Thank you. I understand how tpi in gromacs works now. Perhaps my
last question.
Is there a restriction on the number of charge groups in gromacs ?. For
example can it be equal to the number of atoms in the system ?
How do think it will affect the performance of tpi which uses the group
Hi,
Please see the reference manual for details, but the charge groups are
defined in the topology however you wish (and need not have a net charge).
Mark
On Sun, Mar 4, 2018, 00:18 Arun Srikanth wrote:
> Thank you.
>
> Can you please elaborate on this or clarify the
Thank you.
Can you please elaborate on this or clarify the following questions?
1. Supposing I have inserted one water molecule inside a polymer (an
interconnected network with net zero charge),
the electrostatic interactions should be computed between every atom of
water and polymer atoms
Hi,
TPI will only work if you choose the group cutoff scheme. But the impact of
that difference is nearly zero.
Mark
On Sat, Mar 3, 2018, 22:29 Arun Srikanth wrote:
> Hello all
>
> I was going through tpi.cpp file in the latest version of gromacs.
>
> I found this flag
>
Hello all
I was going through tpi.cpp file in the latest version of gromacs.
I found this flag
"TPI does not work (yet) with the Verlet cut-off scheme"
My question:
Does test particle insertion use the group cut off scheme to calculate the
change in energy ? (assuming equilibrium trajectories