Re: [AMBER] Building Forcefield for Glycolipid Molecule

From: Razil Tahir <>
Date: Wed, 21 Jul 2021 01:23:34 +0000

Hi, Dr.

Here is the email from the mailing list.

Thank you,

From: Dr. Anselm Horn <>
Sent: Monday, July 19, 2021 5:11 PM
To: <>
Subject: Re: [AMBER] Building Forcefield for Glycolipid Molecule


some time ago we used a (somehow) similar system, namely trehalose with
two acyl chains. To be consistent within the ligand system (and to avoid
any cross-terms between forcefield borders), we decided to use only
Glycam atom types there and applied the Glycam charge parameterization

If you are interested, have a look into the Supplementary material there:

But I guess, Stéphane's work might be more related to your ligand system.

Good luck,


On 07/18/2021 07:02 PM, Razil Tahir wrote:
> Hello experts,
> I'm currently trying to build a forcefield for a glycolipid molecule. I'm using the GLYCAM forcefield for the sugar headgroup but there's no parameter for the alkyl chain.
> I've calculated the partial charges using Gaussian09 and took the parameters for the alkyl chain from the GAFF forcefield.
> Is this method practical and correct to be used? Please advise.
> Thank you.
> _______________________________________________
> AMBER mailing list

AMBER mailing list
AMBER mailing list
Received on Tue Jul 20 2021 - 18:30:03 PDT
Custom Search