Is there any way to convert lammp_file.data to Gromacs files (top and gro), if not then to or to CHARMM files (psf and pdb)?

Question

I have a lammps_file.data and I need to convert it to Gromacs files (gro and top) to run my simulations. Does anyone know how to do this? Another choice is to convert from lammps to charmm files (psf and pdb). Once I get the charmm files I can just use Topotools to get the gromacs files I need.

Thanks

Answer 1

Indeed, NOW I am trying to do the same myself. So far, you can use intermol , this should work fine to convert LAMMPS data files to Gromacs files. Once you install intermol, and you ceate a path to the intermol converter, you can use a command like:

python2.7 $conv/convert.py --lmp_in topology.data --gromacs -v

CHECK the format of your data file, I still having problemst to convert it.

If you wish to create the psf file, you would need VMD (google it), then open the tcl terminal and write :

topo readlammpsdata topology.data full
animate write psf topology.psf

The 1st line is for loading yur LAMMPS data file, if you are in the folder where that files is located 2nd convert the data to psf CHARMM

Also, you could try this. In this paper, they provide a tood to conver CHARMM topologies to gromacs here. Thus, you convert to psf, then to gro top.