Re: [gmx-users] problem in oplsaa ffbonded.itp

2012-03-21 Thread Mark Abraham
On 21/03/2012 10:17 PM, francesco oteri wrote: OK, but for some AMBER dihedral the same goal has been obtained using an X for i and l atoms, like: X FE SS X 9 0.000.0 4 Why the same approach wasn't used for OPLSAA? Assuming Justin's right, then either appr

Re: [gmx-users] problem in oplsaa ffbonded.itp

2012-03-21 Thread francesco oteri
OK, but for some AMBER dihedral the same goal has been obtained using an X for i and l atoms, like: X FE SS X 9 0.000.0 4 Why the same approach wasn't used for OPLSAA? Il giorno 21 marzo 2012 11:35, Justin A. Lemkul ha scritto: > > > francesco oteri wrote:

Re: [gmx-users] problem in oplsaa ffbonded.itp

2012-03-21 Thread Justin A. Lemkul
francesco oteri wrote: Dear Gromacs users, I am working on a program that need topology parsing. I am using the OPLSAA forcefield and I noticed that in ffbonded.itp file belonging to this force field there are these strange lines: [ dihedraltypes ] ; ijkl func coefficient

[gmx-users] problem in oplsaa ffbonded.itp

2012-03-21 Thread francesco oteri
Dear Gromacs users, I am working on a program that need topology parsing. I am using the OPLSAA forcefield and I noticed that in ffbonded.itp file belonging to this force field there are these strange lines: [ dihedraltypes ] ; ijkl func coefficients ; Added DvdS for Quartz simu