[gmx-users] how to create a PEO Residue database

michael.b mbx0009 at yahoo.com
Fri Apr 4 11:50:53 CEST 2014


for a template and instructions for making a polymer residue database based
on opls you also might want to have a look at gmx-ffoplsp  
in http://brunsteiner.net/software.html

this worked for gmx-4.0.7 and should still do so,
only you don't need to edit the FF.dat file anymore but just insert a folder
containing the required files (essentially rtp, atomtypes, ffbonded, and
ffnonbonded)
in  the share/gromacs/top directory, the folder is called name.ff where
"name" is
randomly chosen identifyer for you ff ...

cheers



--
View this message in context: http://gromacs.5086.x6.nabble.com/how-to-create-a-PEO-Residue-database-tp4436179p5015642.html
Sent from the GROMACS Users Forum mailing list archive at Nabble.com.


More information about the gromacs.org_gmx-users mailing list