subject:"\[gmx\-users\] Converting pdb from CHARMM\-GUI with pdb2gmx"

Re: [gmx-users] Converting pdb from CHARMM-GUI with pdb2gmx

2018-03-23 Thread Justin Lemkul

On 3/21/18 11:40 PM, Lewis Martin wrote: To answer my own question, the MacKerell website has the correct parameter files for GROMACS to use via pdb2gmx: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs , put this in the same directory. I'm now following instructions from various

Re: [gmx-users] Converting pdb from CHARMM-GUI with pdb2gmx

2018-03-21 Thread Lewis Martin

To answer my own question, the MacKerell website has the correct parameter files for GROMACS to use via pdb2gmx: http://mackerell.umaryland.edu/charmm_ff.shtml#gromacs , put this in the same directory. I'm now following instructions from various gromacs mailing list posts and tutorials.