[gmx-users] topology files for ligands in MD Simulation under OPLS AA force field

mircial at sjtu.edu.cn mircial at sjtu.edu.cn wrote > I am using GROMACS package to do molecular dynamics > simulations under OPLS_AA force field. I encounter > some problems when preparing the topology files > of small molecules (ligands).My questions are as follows: > 1, how to chose the atom

Re: [gmx-users] topology files for ligands in MD Simulation under OPLS AA force field

mirc...@sjtu.edu.cn wrote: Dear All: I am using GROMACS package to do molecular dynamics simulations under OPLS_AA force field. I encounter some problems when preparing the topology files of small molecules (ligands).My questions are as follows: 1, how to chose the atom type of each atom f

[gmx-users] topology files for ligands in MD Simulation under OPLS AA force field

Dear All: I am using GROMACS package to do molecular dynamics simulations under OPLS_AA force field. I encounter some problems when preparing the topology files of small molecules (ligands).My questions are as follows: 1, how to chose the atom type of each atom from the ligands? 2, how to