AMBER Archive (2003)

Subject: Re: question on EWALD

From: Sichun Yang (syang_at_physics.ucsd.edu)
Date: Mon Feb 17 2003 - 13:37:04 CST

Correstion for my last email:
Taup = 0.2
Temp0 = 500

> > > EWALD BOMB in subroutine ewald_list
> > > volume of ucell too big, too many subcells
> > > list grid memory needs to be reallocated, restart sander
> >
> > This is generally a symptom of deeper errors. You need to make sure that
> > your energies are stable, that you have equilibrated to 300K with constnat
> > volume, and that your value of taup is not too small.
>
> I have checked the energy terms and they are stable even that I didn't
> run constanst volume beforehand. And I have used the
> default value 1.0 for taup. In fact, the temperature I used is 500K with
> constant pressure. Is that necessary to run constant volume to
> equilibrate to 500K before I perform constant pressure? I am confused.
>
>
> >
> > If these don't help, please provide more information, including how big
> > your system is, what version of amber you are using, and as many details
> > as you can about what is going on.
> >
> I am using AMBER7. There is 90 residues and 5367 waters. And the
> solvatebox is done by leap using solvateBox mypdb WATBOX216 10 0.8.
>
> Thanks again,
> Sichun
>
>