Or this... :) I've never used it, but I'm sure it works like a charm. I
personally prefer to be more involved in all stages of the process, but I'm
a bit old school and I like to avoid "black boxes" for my own learning
benefit. That being said, I'm sure it does the job and it's faster &
simpler. It
HI
It is quite easy to derive RESP charges and use them with GROMACS. You could
follow the steps
1) Build a pdb file of your molecule/modified residue
2) Use the web server pyRED
(http://upjv.q4md-forcefieldtools.org/REDServer-Development/) and derive the
RESP charges. The webserver will al
t;
> From: "João Henriques"
> To: "gmx-users"
> Sent: Tuesday, October 3, 2017 4:33:55 PM
> Subject: Re: [gmx-users] Charges and Antechamber
>
> I just left work and I'm terrible with typing on the phone, so please bear
> with me.
>
> Since I mo
[ http://www.oekolab.com/ | Økolab ] | [ http://www.nanofact.no/ | Nanofactory
] | [ http://www.aq-lab.no/ | AQ-Lab ] | [ http://www.phap.no/ | FAP ]
From: "João Henriques"
To: "gmx-users"
Sent: Tuesday, October 3, 2017 4:33:55 PM
Subject: Re: [gmx-users] Charges and
"João Henriques"
To: "gmx-users"
Sent: Tuesday, October 3, 2017 3:50:55 PM
Subject: Re: [gmx-users] Charges and Antechamber
Hi!
If your goal is to generate the atomic partial charges for a new
residue/molecule (not existing in the FF you are interested in using), then
doing the
/ | Nanofactory
] | [ http://www.aq-lab.no/ | AQ-Lab ] | [ http://www.phap.no/ | FAP ]
From: "João Henriques"
To: "gmx-users"
Sent: Tuesday, October 3, 2017 3:50:55 PM
Subject: Re: [gmx-users] Charges and Antechamber
Hi!
If your goal is to generate the atomic partial charge
Hi!
If your goal is to generate the atomic partial charges for a new
residue/molecule (not existing in the FF you are interested in using), then
doing the QM calculations is a must in most cases. For example, AMBER FFs
have a well documented and specific recipe you can easily follow, which
involve
Hi, I was wondering what the best approach is to simulate a negatively charged
topology imported from ANTECHAMBER (which can't do integral charges):
1. Do QM calculations on the molecule, then edit the output from Antechamber
or
2. Do something else.
Sergio Manzetti
[ http://www.fjordfor
