Re: vmd-l: Suggestions on parameterizing a ligand to simulate in NAMD

From: Mayne, Christopher G (
Date: Mon May 20 2013 - 14:32:42 CDT


Since you're question is primarily regarding a VMD plugin, it is not particularly appropriate to cross post on NAMD-L.

The web-based tools that you have mentioned differ in a very important way--they provide parameters based on analogy to molecules or molecular fragments that have already been parameterized and have been incorporated into the backend database. ffTK, in contrast, aides users in developing parameters directly from first principles and the workflow outlined for CGenFF. The primary advantage of the web-based services is their speed and ease of use. If you have a molecule that is highly analogous to something that has been worked out, then the results are generally pretty good. You should also note that ParamChem in particular indicates that users should assess the resulting parameters to determine if they are reasonable, and refine them if needed. In addition to a full parameterization from scratch, ffTK is suitable for conducting this refinement, and includes numerous metrics to assess parameter performance. The trade off, however, is that parameterization is a time consuming and frequently non-trivial pr
ocess (we've tried to make it as streamlined as we can), and one should familiarize themselves with the principles underlying parameterization (e.g. CHARMM/CGenFF). The ffTK documentation website provides some information and links to relevant resources.

Christopher Mayne

On May 20, 2013, at 1:03 PM, Peterson J wrote:

> Hi VMD and NAMD users,
> I'm very new to VMD and NAMD. I'm now in the process of parameterizing a ligand molecule. As I came across various a few web tools like paramchem, swissparam and so on. I have also seen VMD providing a plugin called Forcefield Toolkit calculating parameters using Gaussian and preparing the files for MD run using NAMD.
> I would like to get a few suggestion points on which one to use and the advantages and disadvantages over one another.
> What if I use one of the mentioned webtools instead of ffTk that use lengthy QM calculations to obtain the parameters?
> Thanks in advance for the suggestions.
> -Peterson

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