AMBER Archive (2002)

Subject: sander.LES questions

From: Peter Varnai (Peter.Varnai_at_ibpc.fr)
Date: Thu Sep 12 2002 - 11:27:12 CDT

Dear Amber-list,

I have started using LES in amber7 and some questions arose:

1, after a LES-MD I would like to choose the copy that exhibits the
   lowest Epot. Where should I plug this printing in the code?

2, would it be useful to use VRAND to increase chances
   (with temp0=temp0les)?

3, what are the advantages of lower temperature copies and thus separate
   heat bath?

4, I use MOIL-View on an SGI: is there any chance to export it to my
   linux?

5, with the default temp0les=-1 I get a message that DOF in LES region is
   zero - this might have to do with heat bath coupling but not with
   actual movements of the copies, is that correct?

Thanks,
Peter Varnai