Hi
I'm askong this question for I haven't worked with Maestro-GUI: Why do we need to worry about having necessary parameters while using it?
Also, you're saying that we cannot build a monolayer with Amber?
Ramin
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From: Elvis Martis <elvis.martis.bcp.edu.in>
Sent: Friday, July 28, 2017 8:52:31 AM
To: AMBER Mailing List
Subject: Re: [AMBER] How to make a phenol monolayer
Hi,
No No I haven't commented on force fields. if its phenol then gaff or gaff2 should be able to deal with them.
I have only given you an alternative method how to build a monolayer using maestro-GUI.
Once you have built the desired monolayer, you can export it as pdb and load it in leap to save the prmtop and inpcrd files provided you have necessary parameters for phenol.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Ramin Salimi <ramin.salimi01.utrgv.edu>
Sent: 28 July 2017 21:18
To: AMBER Mailing List
Subject: Re: [AMBER] How to make a phenol monolayer
Hi Elvis
Thanks so much for the reply
Do you are saying there isn't any forcefield to employ in Amber?
My other question is given a forcefield, how can one build a monolayer of a phenol, for instance?
Regards
Ramin
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From: Elvis Martis <elvis.martis.bcp.edu.in>
Sent: Thursday, July 27, 2017 8:48:29 PM
To: AMBER Mailing List
Subject: Re: [AMBER] How to make a phenol monolayer
Hi,
I am not sure how to do it AMBER but there is a way you can do it using Maestro-GUI (free to download).
https://na01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fwww.schrodinger.com%2Fkb%2F1006&data=02%7C01%7Cramin.salimi01%40utrgv.edu%7Cba6c5400ae22442be72f08d4d56b9d87%7C990436a687df491c91249afa91f88827%7C0%7C0%7C636368105583151365&sdata=fAreC9SztjfTZnK9jeX0nYxL0NJ2w1dEHr0%2BDEuQicw%3D&reserved=0 here is the link.
This tutorial is to make membranes but you can tweak this to make phenol monolayer as well.
Best Regards
Elvis Martis
Mumbai, INDIA.
________________________________________
From: Ramin Salimi <ramin.salimi01.utrgv.edu>
Sent: 28 July 2017 03:06
To: amber.ambermd.org
Subject: [AMBER] How to make a phenol monolayer
Dear All
I have been trying to construct a phenol monolayer, but I don't know how to make one layer of that for my simulation.I mean, given the phenol pdb file, how can we build a layer out of that?
Any help would be greatly appreciated
Kind Regards
Ramin
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Received on Fri Jul 28 2017 - 09:30:03 PDT
