[gmx-users] how to scale epsilon parameters of Lennard-Jones term in .top file

Hi all, I am trying to run REST in GROMACS following the way proposed by tsuyoshi terakawa. In their method,they implemented REST by rescaling the force-field parameters without even changing the code. I have also searched in the mailing list and found that we can manipulate the scale parameter

[gmx-users] How to scale epsilon parameters of Lennard-Jones term in .top file?

Hi all, I am trying to run REST in GROMACS following the way proposed by tsuyoshi terakawa. In their method,they implemented REST by rescaling the force-field parameters without even changing the code. I have also searched in the mailing list and found that we can manipulate the scale parameter

Re: [gmx-users] How to scale epsilon parameters of Lennard-Jones term in .top file?

To run REST in gmx using lamda-dynamics, you need to edit both ffnonbonded.itp and ffbonded.itp. In ffnonbonded.itp, you need to define a new atom type corresponding to state B, you need to add something like:; name             bond_type       mass          charge   ptype  sigma 

[gmx-users] how to scale epsilon parameters of Lennard-Jones term in .top file

Hi all, I am trying to run REST in GROMACS following the way proposed by tsuyoshi terakawa. In their method,they implemented REST by rescaling the force-field parameters without even changing the code. I have also searched in the mailing list and found that we can manipulate the scale parameter