RE: [gmx-users] Dihedral potentials

2010-04-16 Thread Berk Hess
Hi, In the dihedraltypes section (or any types section), redefining parameters for the same atom types generates a warning (saying it will use the last) and halts grompp, unless you use the -maxwarn option. For CHARMM there will be an exception to this rule in the next release. But I guess you d

Re: [gmx-users] Dihedral potentials

2010-04-16 Thread XAvier Periole
On Apr 16, 2010, at 3:22 PM, Florian Dommert wrote: Hello Xavier, thank you very much for the quick reply. As I use it in the topol.top file everything is fine, so the dihedrals should add up. yes, I noticed you actually mention it in your email :)) Cheers, Flo On 16.04.2010, at 15:05

Re: [gmx-users] Dihedral potentials

2010-04-16 Thread Florian Dommert
Hello Xavier, thank you very much for the quick reply. As I use it in the topol.top file everything is fine, so the dihedrals should add up. Cheers, Flo On 16.04.2010, at 15:05, XAvier Periole wrote: > > On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote: > >> Hello, >> >> I have a que

Re: [gmx-users] Dihedral potentials

2010-04-16 Thread XAvier Periole
On Apr 16, 2010, at 12:20 PM, Florian Dommert wrote: Hello, I have a question regarding the dihedral section in a topology file. If I define two parameters sets for the same dihedral, are the energies added up or is the first one replaced by the second one ? Unfortunately there is no se