VMD-L Mailing List

From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Wed Oct 04 2017 - 01:33:51 CDT

In short, the tricky parts are:

For charge optimization:
— 2 D dimensional optimization
— the ability to mix Cartesian and Z-matrix notations

For bond/angle optimization:
— the ability to redefine the system as redundant internal coordinates

For dihedral optimization:
— the ability to perform dihedral scanning

Beyond the methodological requirements, the ffTK code itself requires substantial rewriting to generalize the QM I/O. I have made progress in this area; however, it stalled around the time we were up for renewal and my attention was diverted.

Regards,
Christopher Mayne

> On Oct 3, 2017, at 2:48 PM, James Kress <jimkress_58_at_kressworks.org> wrote:
>
> Is there documentation specifying what functionality is required from the QC
> program?
>
> Jim
>
> -----Original Message-----
> From: owner-vmd-l_at_ks.uiuc.edu [mailto:owner-vmd-l_at_ks.uiuc.edu] On Behalf Of
> John Stone
> Sent: Tuesday, October 03, 2017 2:20 PM
> To: Albert <mailmd2011_at_gmail.com>
> Cc: vmd-l_at_ks.uiuc.edu
> Subject: Re: vmd-l: a question about force field toolkit
>
> 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/
>


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