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
Received on Thu Sep 12 2002 - 09:27:12 PDT
