Re: [gmx-users] compatibility of MOPAC charges with GROMACS ?

2007-05-17 Thread Marc F. Lensink
On Wed, May 16, 2007 at 05:16:49PM -0700, David Mobley wrote: So what you really need to do, once you have worked out which forcfield you are going to use, go back to the documentation / papers for that particular forcefield, see how they generated the parameters, then use that same procedure

[gmx-users] compatibility of MOPAC charges with GROMACS ?

2007-05-16 Thread Daniel Rigden
Dear all I'm trying to assemble a topology entry for S-nitrosocysteine. Searching through the examples in the PDB revealed quite a spread of bond lengths and angles - the N=O bond ranges from 1.2 to 1.47A, for example. To get more rigorously derived figures, and to calculate charges, I thought

RE: [gmx-users] compatibility of MOPAC charges with GROMACS ?

2007-05-16 Thread Dallas B. Warren
To get more rigorously derived figures, and to calculate charges, I thought of using MOPAC http://www.openmopac.net/index.html I imagine that the bond lengths and angles from MOPAC will be reliable. My question is really how compatible the charges are with the GROMACS topologies? Would

Re: [gmx-users] compatibility of MOPAC charges with GROMACS ?

2007-05-16 Thread David Mobley
So what you really need to do, once you have worked out which forcfield you are going to use, go back to the documentation / papers for that particular forcefield, see how they generated the parameters, then use that same procedure for the new parameters / molecules you want to generated.