Dear Gromacs experts:
I'd like to add the time-dependent function to the electric field routines
in GROMACS.
I could only found the input (reading) codes in src/kernel/readir.c.
Does anyone know which source cord routines I should modify to add the
time-dependent functions.
Thank you for advance.
Dear David:
Thank a lot for your quick reply.
I'd found the code already includes some time-dependent function.
I'll study how to use it.
Thanks a lot again.
Makoto Yoneya, Dr.
AIST, Tsukuba
JAPAN
>On 2014-10-02 08:01, 米谷慎 wrote:
>> Dear Gromacs experts:
>>
>> I'd like to add the time-dependent
Dear David:
Thanks a lot for your valuable help.
Finally, I could reach my goal, i.e. apply simple sin-wave electric field.
As you pointed out, the original GROMACS code already includes some
time-dependent
electric field function.
However, for simple cos-wave (not the pulsed cos-wave), there is n
Dear David:
Sorry again.
I realized that it is much better than
> Modify the line in mdlib/sim_util.c (function calc_f_el) as in the
> followings,
>
> if (Et[m].n == 3)
> {
> t0 = Et[m].a[1];
> Ext[m] =
> cos(Et[m].a[0]*(t-t0))*exp(-sqr(t-t0
On 2014-10-02 08:01, 米谷慎 wrote:
Dear Gromacs experts:
I'd like to add the time-dependent function to the electric field routines
in GROMACS.
I could only found the input (reading) codes in src/kernel/readir.c.
Does anyone know which source cord routines I should modify to add the
time-dependent
