Dear Amber Users,
In Softcore TI SHAKE is switched off for unique-atom to common atom bonds, yet as far as I can see people are still using 0.002ps time steps rather than changing to 0.001ps.
Is this just a case that if the simulations are stable this is fine. Are there no other issues such as energy conservation?
Any thoughts and comments are welcome.
Many thanks
Peter Winn.
Peter James Winn
RCUK Roberts Fellow
Centre for Systems Biology
University of Birmingham
Tel: +44 (0)121 414 8852
Fax: +44 (0)121 414 8844
p.j.winn.bham.ac.uk
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 02 2011 - 06:00:03 PDT
