Seems like I can't find any similar topic in the AMBER community, perhaps I should reformulate my question:
Is it anyway possible to create an octahedral box of mixtures of solvents different from water in LEAP?
Kind regards,
Damiano
________________________________
From: Damiano Spadoni <Damiano.Spadoni.nottingham.ac.uk>
Sent: Tuesday, November 23, 2021 8:26 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Protein in mixed of solvents
Dear Amber community,
I want to create on tLEAP a system that is composed of a protein in a mixture of solvents (DME and DOL 3:2) enclosed in an octahedral truncated box.
I now Packmol is extensively used to solvate biomolecules in mixed solvents but it does not have the octahedral truncated box option: cubic or spheric only.
I'd like to know of possible workaround(s) to generate similar systems.
What if, in a second time, I want to add organic salts at specific concentration (molarity)?
Best regards,
Damiano
This message and any attachment are intended solely for the addressee
and may contain confidential information. If you have received this
message in error, please contact the sender and delete the email and
attachment.
Any views or opinions expressed by the author of this email do not
necessarily reflect the views of the University of Nottingham. Email
communications with the University of Nottingham may be monitored
where permitted by law.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
This message and any attachment are intended solely for the addressee
and may contain confidential information. If you have received this
message in error, please contact the sender and delete the email and
attachment.
Any views or opinions expressed by the author of this email do not
necessarily reflect the views of the University of Nottingham. Email
communications with the University of Nottingham may be monitored
where permitted by law.
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Nov 24 2021 - 05:00:02 PST
