Re: [gmx-users] Adding Born Radii for implicit solvent MD

okup is done by atomtype, so the best approach > is to make a local copy of the whole forcefield directory to your > working directory, modify probably gbsa.itp. pdb2gmx will (be able to) > pick up the local copy when generating the .top, so that grompp will > find the parameters later. T

[gmx-users] Adding Born Radii for implicit solvent MD

7;t know where I have to add them neither what will be the right syntax. Do I have to add the information in the itp-file for the ligand, the complex or in gbsa.itp? Thanks for your help in advance. Best regards, German -- German Erlenkamp Institut fuer Pharmazeutische Chemie Martin-Luther-Unive