AMBER Archive (2003)

Subject: Re: question on EWALD

From: Sichun Yang (syang_at_physics.ucsd.edu)
Date: Mon Feb 17 2003 - 13:16:25 CST

Thanks for your response, Professor.

> > 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