Re: [gmx-users] Tables with forcefield

2010-10-19 Thread ms
On 27/09/10 21:18, Sai Pooja wrote: Thanks M! I am using the standard 6-12 tables available with the gromacs package. For -table and -tablep options to start with. I want to understand 1 thing. The forcefield files and the topology file specifies sigma and epsilon parameters. If I change the co

Re: [gmx-users] Tables with forcefield

2010-09-27 Thread Sai Pooja
Thanks M! I am using the standard 6-12 tables available with the gromacs package. For -table and -tablep options to start with. I want to understand 1 thing. The forcefield files and the topology file specifies sigma and epsilon parameters. If I change the combination rule to 1 in the forcefield.

Re: [gmx-users] Tables with forcefield

2010-09-24 Thread ms
Hi, Clarification: I may not be able to help you directly but I can suggest you which information you should perhaps give us to enable people more knowledgeable than me to help. On 24/09/10 17:33, Sai Pooja wrote: I use combination rule 1; but I also define all tabulated interactions for all

Re: [gmx-users] Tables with forcefield

2010-09-24 Thread Sai Pooja
Hi, Clarifications inline... On Wed, Sep 22, 2010 at 2:01 PM, ms wrote: > On 21/09/10 20:45, Sai Pooja wrote: > >> I wanted to change the interactions between the Protein and Solvent so I >> tried using tables with the potential function scaled by a constant value. >> I >> wanted to use this in

Re: [gmx-users] Tables with forcefield

2010-09-22 Thread ms
On 21/09/10 20:45, Sai Pooja wrote: I wanted to change the interactions between the Protein and Solvent so I tried using tables with the potential function scaled by a constant value. I wanted to use this in combination with forcefield parameters (charmm). I changed the combination rule in the fo