Re: [gmx-users] Doubt from force constant calculations

On 3/18/17 7:36 AM, Rakesh Pant wrote: Dear Justin, Could you briefly tell how the vibrational analysis is done. Which method and software is generally used. The primary literature for the chosen force field should have this information. -Justin Thanks Rakesh On Fri, Mar 17, 2017 at

Re: [gmx-users] Doubt from force constant calculations

Dear Justin, Could you briefly tell how the vibrational analysis is done. Which method and software is generally used. Thanks Rakesh On Fri, Mar 17, 2017 at 7:16 PM, Justin Lemkul wrote: > > > On 3/17/17 7:53 AM, Rakesh Pant wrote: > >> Dear all, >> >> How to calculate force

Re: [gmx-users] Doubt from force constant calculations

On 3/17/17 7:53 AM, Rakesh Pant wrote: Dear all, How to calculate force constant for bonds and angles using quantum chemistry calculations. Typically a vibrational analysis is done and force constants are set to reproduce the frequencies. -Justin --

[gmx-users] Doubt from force constant calculations

Dear all, How to calculate force constant for bonds and angles using quantum chemistry calculations. Thanks Rakesh -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read