Re: [gmx-users] Adding new residue to the the force field

2012-02-24 Thread Mark Abraham
On 24/02/2012 11:56 PM, ramesh cheerla wrote: Dear Mark, Thanks for your reply. I am not using both LJ and Buckingham in the same simulation, but trying to use only Buckingham . As my system is a polymer which is made of the monomer unit that's what i am adding to the force

Re: [gmx-users] Adding new residue to the the force field

2012-02-24 Thread ramesh cheerla
Dear Mark, Thanks for your reply. I am not using both LJ and Buckingham in the same simulation, but trying to use only Buckingham . As my system is a polymer which is made of the monomer unit that's what i am adding to the force field. Our polymer system uses the parameters only

Re: [gmx-users] Adding new residue to the the force field

2012-02-23 Thread Mark Abraham
On 24/02/2012 5:20 PM, ramesh cheerla wrote: Dear Mark I am very thank ful to you for your valuble suggestion. I have verified my results by changing the sigma and epsilon values in [atomtypes ] directive of the ffnonbonded.itp . Results were uneffected by changing these valu

Re: [gmx-users] Adding new residue to the the force field

2012-02-23 Thread ramesh cheerla
Dear Mark I am very thank ful to you for your valuble suggestion. I have verified my results by changing the sigma and epsilon values in [atomtypes ] directive of the ffnonbonded.itp . Results were uneffected by changing these values. Here i have one another doubt regarding [ pairty

Re: [gmx-users] Adding new residue to the the force field

2012-02-22 Thread Mark Abraham
On 23/02/2012 6:02 AM, ramesh cheerla wrote: Dear gromacs users, I am adding a new residue to the existing force field in gromacs for that i am using some new atom types i added these atom types to the atomtypes.atp file and ffnonbonded.itp and I am using Buc

[gmx-users] Adding new residue to the the force field

2012-02-22 Thread ramesh cheerla
Dear gromacs users, I am adding a new residue to the existing force field in gromacs for that i am using some new atom types i added these atom types to the atomtypes.atp file and ffnonbonded.itp and I am using Buckingham potential for the non-bonded interactions