RE: [AMBER-Developers] Possible bug with ntt=3 and ntr=1 - Possible Fix for PMEMD.

From: Volodymyr Babin <>
Date: Wed, 8 Jul 2009 19:53:26 +0100

> Why are we setting nscm=9999999 instead of 0?

For historical reasons probably: this was/is in line #874 in mdread.f
(IMHO it would be cleaner to set it to nstlim+1; or, even better,
set it to 0 and modify the rest of the code to handle nscm=0 properly
[should be very simple; I did not try to do that -- wanted to fix it
quickly because we lost like ~2 weeks of simulations because of this

Have a great day,


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Received on Wed Jul 08 2009 - 18:08:11 PDT
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