[AMBER] Position restraints in NPT

From: Miroslav Suruzhon via AMBER <amber.ambermd.org>
Date: Wed, 16 Nov 2022 12:43:10 +0000

Dear AMBER users,

I have seen some past questions/issues about positional restraints not being compatible with constant-pressure simulations because the restraint positions are not scaled by the barostat. Is this still the case in AMBER 2022?

Many thanks.

Miro

Miroslav Suruzhon MSc PhD
Molecular Dynamics Research Scientist
+44 (0) 7719 025700
Exscientia

The Schrödinger Building, Heatley Road, Oxford Science Park, Oxford, OX4 4GE

-- 
*Please note that this email communication and any attachments to it may 
contain confidential or privileged information and so circulation should be 
restricted to the addressee’s organisation. If you are not the addressee, 
please let us know by return email, then delete all copies of this email. 
**
Personal data that you share with us will be stored and used in 
accordance with our Privacy Policy which can be accessed on our website.*
*
Exscientia plc is a company incorporated in England and Wales with 
registered number 13483814 and its registered office at The Schrodinger 
Building, Oxford Science Park, Oxford, Oxfordshire, United Kingdom, OX4 
4GE*
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Wed Nov 16 2022 - 05:00:03 PST