AMBER Archive (2003)

Subject: Re: AMBER: MD problem!!

From: yduan_at_udel.edu
Date: Thu Sep 18 2003 - 16:21:22 CDT

that's odd.
I am unable to try the simulation myself. All my machines are down due to
Isabel. But it sounded a bit odd to me. I somehow believe simulation on water
should be possible :).

It crashed with the error message you mentioned before?
By the way, you should expect to observe 10-20% reduction in volume for this
small system after you switch to NPT.

yong

Quoting Pradipta Bandyopadhyay <pradipta_at_cgl.ucsf.edu>:

>
> However, NPT simulation from that crahses after 0.24 picosecond.

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