VMD-L Mailing List
From: JC Gumbart (gumbart_at_physics.gatech.edu)
Date: Sat Mar 24 2018 - 08:56:35 CDT
- Next message: Francesco Pietra: "Fwd: Fwd: ParseFEP for restating FEP"
- Previous message: varun dewaker: "Binding free energy calculations"
- In reply to: Bryan Roessler: "FFTK, recognize wildcard atom types in forcefields"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
I think I know what you mean, but can you provide me off-list with the files to reproduce a specific example?
Best,
JC
> On Mar 23, 2018, at 8:38 PM, Bryan Roessler <roessler_at_uab.edu> wrote:
>
> Would it be possible for fftk to recognize wildcard atom types in the CHARMM FF's? I'm currently getting duplicitous missing parameters. It's not normally a huge deal but at this stage I am trying to integrate several "divide-and-conquer" parameterizations and thus it gets very confusing trying to figure out which terms are left to calculate.
>
> Cheers,
> Bryan
>
>
> Bryan Roessler | Researcher
> UAB | The University of Alabama at Birmingham
> uab.edu/cmdb <http://uab.edu/cmdb>
> Knowledge that will change your world
>
- Next message: Francesco Pietra: "Fwd: Fwd: ParseFEP for restating FEP"
- Previous message: varun dewaker: "Binding free energy calculations"
- In reply to: Bryan Roessler: "FFTK, recognize wildcard atom types in forcefields"
- Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]
