No I did not. Thought that it should be off for the minimization and then on for equilibration.
Will try minimization1 now with ntc=2 and ntf=2
Thanks Bill
Kind regards
Lizelle
________________________________________
From: Bill Ross <ross.cgl.ucsf.edu>
Sent: 11 September 2017 03:09:40 PM
To: amber.ambermd.org
Subject: Re: [AMBER] Minimization error due to modified residue
Are you using ntc=2, ntf=2?
This would be required to keep TIP3 H's within the boundary of the O vdw
radius, since the H's have no radius.
Bill
On 9/11/17 5:38 AM, Lizelle Lubbe wrote:
> the atoms 6143 OE1 of GLR389 (the ZN-coordinated Glu) and 12495 H1 of WAR (the ZN-coordinated TIP3p water) overlap
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Received on Mon Sep 11 2017 - 06:30:09 PDT
