[gmx-users] clayff forcefield

Dear experts, Could someone share clayff force field used for gromacs simulation and show simple examples? Best regards, Shaofeng -- Shaofeng Wang, Ph.D of Geochemistry Environmental Molecular Science Group Institute of Applied Ecology, Chinese Academy of

Re: [gmx-users] clayff forcefield

(Mahsa E) > >4. convert .tpr to include energy groups (Tushar Ranjan Moharana) > >5. Problem with Ryzen, threads and core dumps? (Steffen Graether) > > > > > > -------------- > > > > Message: 1

Re: [gmx-users] clayff forcefield

Please don't reply to the entire digest; cut out only the relevant parts. On 8/8/17 2:37 AM, G R wrote: Hi, Thank you for your answer. yes, I know that I should make my own forcefield in my working directory, and I made this forcefield, but when I use x2top to generate itp file,

Re: [gmx-users] clayff forcefield

Hi, Didn't someone already answer that you need to make a forcefield folder, eg in your working directory? You will need to follow the examples in the gromacs version you are using to name things appropriately. Mark On Mon, 7 Aug 2017 22:54 G R wrote: > Dear usres, > >

[gmx-users] clayff forcefield

Dear usres, I try to write clayff forcefield, and I want to simulate Kaolinite. I have some questions about it. 1) should I write clayff forcefield separately or modify one of the forcefields in share/top? 2) The directory for clayff forcefield should be included ffbonded.itp, ffnonbonded.itp,

Re: [gmx-users] Clayff forcefield

On 8/2/17 5:20 AM, G R wrote: I try to implement CLYFF in gromacs. I created ffbonded.itp, ffnonbonded.itp, atomtype.atp, forcefield.doc, forcefield.itp and molecule.rtp. I want to simulate Kaolinite, and I try to use pdb2gmx to create a topology. My first question is that

[gmx-users] Clayff forcefield

I try to implement CLYFF in gromacs. I created ffbonded.itp, ffnonbonded.itp, atomtype.atp, forcefield.doc, forcefield.itp and molecule.rtp. I want to simulate Kaolinite, and I try to use pdb2gmx to create a topology. My first question is that should I create any other files?