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

[Makoto Yoneya]

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, 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. 

The segmentation error was resolved by modifying
src/gmxlib/names.c from
const char *enbf_names[eNBF_NR+1] = {
  "", "LJ", "Buckingham", NULL
to
const char *enbf_names[eNBF_NR+1] = {
  "", "LJ", "Buckingham", "WCA", NULL
.

However, switch from LJ to WCA potential  in this way will
require many code modifications and may result in bugs.
Then, I'd changed to switch to WCA by setting
environment variable "GMX_NB_GENERIC_WCA" since
I anyway needs to set "GMX_NB_GENERIC".

If someone want to try the patch to enable WCA potential,
visit to patch place,
http://staff.aist.go.jp/makoto-yoneya/MDonWINPC/
.

Thanks anyway.

Makoto Yoneya, Dr.
AIST, Tsukuba
JAPAN

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