Dear GROMACS experts:
This is a self-reply for my own query on adding new switch from
Lennard-Jones to Weeks-Chandler-Andersen (WCA) potential.
>I'd tried to modify the include/types/enums.h NBFselection line from
>enum {
> eNBF_NONE, eNBF_LJ, eNBF_BHAM, eNBF_NR
>};
>to
>enum {
> eNBF_NONE
Hi,
As you can see in the comment at the top of that file, you will need to
make matching changes to some arrays in src/gmxlib/names.c
Mark
On Sat, Feb 1, 2014 at 3:11 AM, Makoto Yoneya wrote:
> Dear Gromacs exparts:
>
> I'd like to add the non-boded function selection (NBF) corresponds to
> a
Dear Gromacs exparts:
I'd like to add the non-boded function selection (NBF) corresponds to
a truncated LJ potential known as
Weeks-Chandler-Andersen (WCA) potential.
I'd post this in the past and I'd suceeded to calculate that with th hard code
modifications.
Now, I'd like to make selection switc
