Re: [gmx-users] Normal Mode Analysis starting from an optimized geometry and known partial charges

2011-12-20 Thread Mark Abraham
On 12/21/2011 12:57 AM, Thomas Evangelidis wrote: Mark, thanks for the prompt response! I have done Normal Mode Analysis and have calculated partial charges and the optimized geometry of a few compounds using high-level QM calculations. Now I want to see (if possible) how well G

Re: [gmx-users] Normal Mode Analysis starting from an optimized geometry and known partial charges

2011-12-20 Thread Thomas Evangelidis
Mark, thanks for the prompt response! I have done Normal Mode Analysis and have calculated partial charges and > the optimized geometry of a few compounds using high-level QM calculations. > Now I want to see (if possible) how well GROMACS can reproduce the normal > modes if I start from the same

Re: [gmx-users] Normal Mode Analysis starting from an optimized geometry and known partial charges

2011-12-20 Thread Mark Abraham
On 20/12/11, Thomas Evangelidis wrote: > Dear GROMACS users, > > > I have done Normal Mode Analysis and have calculated partial charges and the > optimized geometry of a few compounds using high-level QM calculations. Now I > want to see (if possible) how well GROMACS can reproduce the norm

[gmx-users] Normal Mode Analysis starting from an optimized geometry and known partial charges

2011-12-20 Thread Thomas Evangelidis
Dear GROMACS users, I have done Normal Mode Analysis and have calculated partial charges and the optimized geometry of a few compounds using high-level QM calculations. Now I want to see (if possible) how well GROMACS can reproduce the normal modes if I start from the same optimized geometry and