Re: [gmx-users] g_dipole ? => salt molecule in water => what is the the displacement vector pointing from the negative charge to the positive charge?

reconsider your statement about the displacement vector. You should try to understand the concepts of vectors and reference points first. It is absolutely mandatory to do so before calculating dipole moments of charged systems. It might also be wise to use a small test system to practice on. Fo

Re: [gmx-users] g_dipole ? => Calculate bond dipole moment for a molecule of multiple atoms by hand?

Try http://en.wikipedia.org/wiki/Electric_dipole_moment , you might want to read the part about calculating dipole moments for an array of point charges, it is not difficult. 33 point charges are doable using pencil and calculator in about 10min. Do not worry about the reference point as long a

Re: [gmx-users] reg QM/MM mdrun error

There is a page on how to compile mopac and gromacs to enable qm/mm simulations: http://www.gromacs.org/index.php?title=Download_%26_Installation/Installation_Instructions/compiling_QMMM as you seem to have all the dependencies now(?), you will have to modify and compile both mopac, as well as g

Re: [gmx-users] reg QM/MM mdrun error

Did you try to run a pure QM job using MOPAC as well as running a pure MD job using GROMACS? This might be a good start before trying to mix the two On 09/22/2010 04:25 PM, vidhya sankar wrote: THAHNKS for your reply when i trying with AM1/STO-3Gi got error as follows Program mdrun_d, VERSION