[gmx-users] user defined potential(repulsive) for atoms falling with in three residues

Hi all, I am using a user defined potential to describe non-bonded interactions, which describes attractive potential for residues separated by four or more bonds . Now I want to describe a user defined potential(repulsive) for atoms falling with in three residues and which are not

Re: [gmx-users] User defined potential

On 14/05/2012 2:24 PM, mohan maruthi sena wrote: Hi all, I want to define a potential form and give it as input for which i have seen manual ,thought gromacs table option is fine, i have an example of generating 9-6 potential form , My question is how to generate table.xvg, what is

[gmx-users] User defined potential

Hi all, I want to define a potential form and give it as input for which i have seen manual ,thought gromacs table option is fine, i have an example of generating 9-6 potential form , My question is how to generate table.xvg, what is the command to generate table.xvg from code table.c.

[gmx-users] user defined potential

Dear GROMACS users,if I want to use table defined potential for nonbonded interactions I have to do so for all pairs between different grops or is there a possibility to specify just one kind lets say BH potential by tables and to use wdvtype=cut-off for LJ interactions. It seems to me that this

Re: [gmx-users] user defined potential function for 1-4 interaction

type 9? Thanks, M. H. Rahman - Original Message - From: Berk Hess To: Discussion list for GROMACS users Sent: Friday, October 09, 2009 10:02 AM Subject: RE: [gmx-users] user defined potential function for 1-4 interaction Hi, Unfortunately this is not possible. If you do

Re: [gmx-users] user defined potential function for 1-4 interaction

Message - From: LuLanyuan To: gmx-users@gromacs.org Sent: Thursday, October 08, 2009 8:04 PM Subject: RE: [gmx-users] user defined potential function for 1-4 interaction Hi, As I remember, you can only use one table for 1-4 interactions. Don't know if it's changed in the latest

RE: [gmx-users] user defined potential function for 1-4 interaction

, not separate Coulomb, dispersion and repulsion tables. Berk From: mhrah...@dal.ca To: gmx-users@gromacs.org Subject: Re: [gmx-users] user defined potential function for 1-4 interaction Date: Fri, 9 Oct 2009 09:48:19 -0300 I think there must be a way in gromacs to pass tabulated

Re: [gmx-users] user defined potential function for 1-4 interaction

Hi all: I posted this earlier but did not get any help I really need to slove this issue. What should be the way to pass a formatted table for the 1-4 interaction for two or more different groups? Reading page 150 and 180 of manual 4.0, I understand user defined potential functions can be

RE: [gmx-users] user defined potential function for 1-4 interaction

Hi, As I remember, you can only use one table for 1-4 interactions. Don't know if it's changed in the latest version. Lanyuan From: mhrah...@dal.ca To: gmx-users@gromacs.org Subject: Re: [gmx-users] user defined potential function for 1-4 interaction Date: Thu, 8 Oct 2009 19:10:39 -0300

[gmx-users] user defined potential function for 1-4 interaction

Hi All: I have two separate problems for this subject. 1) What should be the way to pass a formatted table for the 1-4 interaction for two different groups? Reading page 150 and 180 of manual 4.0, I understand user defined potential functions can be passed for many groups using