high temperature, 498K, unfolding simulations

From: james tomomi macdonald (j.macdonald_at_mail.cryst.bbk.ac.uk)
Date: Thu Nov 13 2003 - 11:47:29 CST

Dear all,

I have noticed in a recent paper (PNAS vol 100, p13287) from Daggett's and
Fersht's groups that they have been using a 2fs time step at 498K
(although they weren't using NAMD). I am wondering if such a long time
step is a good idea at this temperature and am currently running
simulations with 1fs time steps and 2fs time steps at 500K to see what
differences there are.

I'm curious what other people's opinions are on this.



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