Re: [gmx-users] GROMOS96 parameters in itp file obtained from PRODRG

2010-02-03 Thread Justin A. Lemkul
Mark Abraham wrote: On 03/02/10 15:55, sulatha M. S wrote: Dear gromas users, I am new to gromacs and trying to run polyacrylate MD simulation. I obtained an itp file using PRODRG (gromos 96 force-field parameters). When I compare with the same forcefield parameters in the gromacs/top

Re: [gmx-users] GROMOS96 parameters in itp file obtained from PRODRG

2010-02-03 Thread sulatha M. S
Hi ! I am trying to reproduce results from reported polyacrylate simulations from literature. I have the values for bonded and non-bonded interaction parameters along with the the charges on atoms. I edited the charges and charge groups in the itp file. I would like to know whether in the

Re: [gmx-users] GROMOS96 parameters in itp file obtained from PRODRG

2010-02-03 Thread Justin A. Lemkul
sulatha M. S wrote: Hi ! I am trying to reproduce results from reported polyacrylate simulations from literature. I have the values for bonded and non-bonded interaction parameters along with the the charges on atoms. I edited the charges and charge groups in the itp file. I

[gmx-users] GROMOS96 parameters in itp file obtained from PRODRG

2010-02-02 Thread sulatha M. S
Dear gromas users, I am new to gromacs and trying to run polyacrylate MD simulation. I obtained an itp file using PRODRG (gromos 96 force-field parameters). When I compare with the same forcefield parameters in the gromacs/top directory, they are far too off. For eg. [ bonds ] ; ai aj fu

Re: [gmx-users] GROMOS96 parameters in itp file obtained from PRODRG

2010-02-02 Thread Mark Abraham
On 03/02/10 15:55, sulatha M. S wrote: Dear gromas users, I am new to gromacs and trying to run polyacrylate MD simulation. I obtained an itp file using PRODRG (gromos 96 force-field parameters). When I compare with the same forcefield parameters in the gromacs/top directory, they are far too