VMD-L Mailing List

From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Tue Oct 03 2017 - 17:25:20 CDT

Unfortunately I don’t know anything more than that either. It’s also a desire on my part to eventually support free QM package(s), but I need more time and/or $$$ to do so.

If you’re in the US, you can apply for XSEDE time to run Gaussian at one of the supercomputing centers (I think TACC has it, probably PSC too, maybe others). You’ll have to do some additional paperwork to be added the gaussian group, but it’s not too difficult.

Best,
JC

> On Oct 3, 2017, at 2:20 PM, John Stone <johns_at_ks.uiuc.edu> wrote:
>
> Hi,
> At present, the ffTK plugin only supports Gaussian. As you can
> most likely guess, support for other QM packages is a highly requested
> future development, but it requires that comparable features are available
> in the other QM tool. GAMESS lacks the required functionality at present.
> My understanding is that ORCA developers were/are planning to develop
> the required functionality, but I don't have an current status update
> there at this time. Perhaps Chris or JC might comment further.
>
> Best,
> John Stone
> vmd_at_ks.uiuc.edu
>
> On Tue, Oct 03, 2017 at 07:47:03PM +0200, Albert wrote:
>> Hello,
>>
>> I am trying to use the Forcefield Toolkit in VMD to parameterize my
>> ligand which cannot find a good parameters in ParamChen Webiste or
>> CGenFF. I noticed that it requests the log file from Gaussian QM
>> calculation. I don't have a license of Gaussian, could the developer
>> also provide an alternative QM tool such as ORCA or GAMESS?
>>
>> Thank you very much.
>>
>> Regards
>>
>> Albert
>
> --
> NIH Center for Macromolecular Modeling and Bioinformatics
> Beckman Institute for Advanced Science and Technology
> University of Illinois, 405 N. Mathews Ave, Urbana, IL 61801
> http://www.ks.uiuc.edu/~johns/ Phone: 217-244-3349
> http://www.ks.uiuc.edu/Research/vmd/
>