dyukovsm

I am attaching a validated tip4p-ew topology here for both the 'flexible' and 'rigid' TIP4P models. From talking with @dyukovsm , the GROMACS manual says to include or do it...

python script write_gmx_tip4p.py reads TIP4.mol2 and using foyer reads TIP4P-2005.xml, and writes the UNCONSTRAINED_init.top file. It's pretty dirty and didn't have options for constraints (that I know of), so I...