From: Peter Freddolino (petefred_at_ks.uiuc.edu)
Date: Fri Dec 26 2008 - 19:53:29 CST
Jorgen Simonsen wrote:
> ridigbond water
> wrapAll on
> wrapWater on
Is this precisely what is in your config file? The proper command is
rigidbonds; this should crash namd.
Also, do the "strange" water configurations occur immediately or after
some amount of minimization? Are they present in the starting structure?
> but still gives these strange water structures where the hydrogens are
> near the protein and the oxygen is 95 Å away....
> Any help to get me out of this - thanks in advance
> Best regards
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