AMBER Archive (2003)

Subject: Running MD

From: Balvinder Singh (bvs_at_imtech.res.in)
Date: Mon Jun 23 2003 - 12:33:56 CDT

An error is occuring while running MD with SHAKE on. It is

"RESETTING OF COORDINATES CAN NOT BE ACCOMPLISHED
 DEVIATION IS TOO LARGE
 ........."

in mdout. Can anyone give clue how to overconme this?

Balvinder