On Wed, May 4, 2016 at 8:11 AM, Mary Varughese <maryvj1985.gmail.com> wrote:
>
> *md3.in <http://md3.in>: *
>
> 50ps MD with res on complex 5 kcal, at const pressure
>
>
> &cntrl
>
>
> imin = 0,
>
>
> irest = 1,
>
>
> ntx = 5,
>
>
> ntb = 1,
>
> cut = 10,
>
>
> ntr =lut 1,
>
​What is "lut" doing here? That should not be there. I am surprised that
this even worked.
HTH,
Jason
--
Jason M. Swails
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 04 2016 - 05:30:05 PDT
