Re: [gmx-users] Mass Weighted Covariance matrix

On 8/29/16 12:16 AM, Tushar Modi wrote: Hello I am trying to calculate mass weighted covariance matrix using a Gromacs Topology file and a trajectory file . The trajectory has only protein coordinates. I am using "gmx_mpi covar" function for the same. I am using following format from the

[gmx-users] Mass Weighted Covariance matrix

Hello I am trying to calculate mass weighted covariance matrix using a Gromacs Topology file and a trajectory file . The trajectory has only protein coordinates. I am using "gmx_mpi covar" function for the same. I am using following format from the documentation: gmx_mpi covar -f -s -ascii