On Wed, Oct 14, 2015 at 9:51 AM, Hadeer ELHabashy <
hadeer.elhabashi.gmail.com> wrote:
> Dear sir
>
> good day !
>
> I wanted to simulate a constant volume periodic box of crystal, not in
> vacuum with igb is not 6 nor in implicit solvent with igb equal 2,5 o7 etc
>
> I need to run my periodic crystal with igb=0 and ntb=1 without any kind of
> solvation ,is that possible ?!
> because every time i ran, I got the problem of " peek_ewald_inpcrd: Box
> info not found in inpcrd"
>
> I need to set the dimension of this periodic box ?
> is there any tip i should do during file preparation?
> is there any tutorial to follow?
>
You are in luck! There is such a tutorial:
http://ambermd.org/tutorials/advanced/tutorial13/XtalTutor1.html. Your
questions should be answered in there.
All of the "official" Amber tutorials are at
http://ambermd.org/tutorials/
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Wed Oct 14 2015 - 07:30:05 PDT
