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

[Mark Abraham]

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 <makoto-yoneya at aist.go.jp>wrote:

> 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
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