[gmx-users] codes for non-bonded function selection (NBF)

[Makoto Yoneya]

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 switch for this new NBF selection.
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, eNBF_LJ, eNBF_BHAM,eNBF_WCA, eNBF_NR
};
. i.e., simply add a new selection (eNBF_WCA) and shift eNBF_NR.
However, only this modification resulted in secgentation error in
grompp execution.
Does anone know how to add a new NBF selection correctly?

Thank you for advance.

Makoto Yoneya, Dr.
AIST, Tsukuba
JAPAN