[gmx-users] NAG N-Acetylglucosamine force field parameters

[Kenny Goossens]

Dear Javier,

The way GROMOS force fields are parameterized allows building blocks to be linked together and still provide a good model. You can find parameters for glucose in the force field (in the aminoacids.rtp file) and from there on, you only need to find adequate parameters for the N-acetyl group. You can try using the ATB web server but keep in mind to also validate the parameters that are generated in that case. For CHARMM, you can try using the glycan reader & modeler tool in the CHARMM-GUI web server, which should also provide adequate parameters.

With kind regards,
______________________________
Kenneth Goossens, PhD student
Laboratory of Medicinal Chemistry (Building A - Room 2.13)
University of Antwerp - Campus Drie Eiken
Universiteitsplein 1
B-2610 Wilrijk
Belgium


________________________________
Van: gromacs.org_gmx-users-bounces at maillist.sys.kth.se <gromacs.org_gmx-users-bounces at maillist.sys.kth.se> namens Javier Luque Di Salvo <jluquedisalvo at gmail.com>
Verzonden: maandag 6 april 2020 14:14
Aan: gromacs.org_gmx-users at maillist.sys.kth.se <gromacs.org_gmx-users at maillist.sys.kth.se>
Onderwerp: [gmx-users] NAG N-Acetylglucosamine force field parameters

Dear Gromacs users,

Do you know where can I search for force field parameters of
N-Acetylglucosamine (NAG)? I'm interested in AMBER, CHARMM and GROMOS force
fields, my Gromacs version is 2018.3

Thanks in advance,

Javier

--

________________________________________

*Javier Luque Di Salvo*

Dipartamento di Ingegneria Chimica

Universitá Degli Studi di Palerm*o*
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