Re: [gmx-users] hessian calculation with periodic boundary condition

2013-08-13 Thread John Travers
@gromacs.org Sent: Sunday, August 11, 2013 12:17 PM Subject: Re: [gmx-users] hessian calculation with periodic boundary condition On 2013-08-11 17:00, John Travers wrote: > Hi, > > I am trying to use gromacs to do hessian calculations for some of the > structures along a trajectory.

Re: [gmx-users] hessian calculation with periodic boundary condition

2013-08-12 Thread John Travers
PM Subject: Re: [gmx-users] hessian calculation with periodic boundary condition On 2013-08-11 17:00, John Travers wrote: > Hi, > > I am trying to use gromacs to do hessian calculations for some of the > structures along a trajectory. Do you know whether the normal mode analysis

Re: [gmx-users] hessian calculation with periodic boundary condition

2013-08-11 Thread David van der Spoel
On 2013-08-11 17:00, John Travers wrote: Hi, I am trying to use gromacs to do hessian calculations for some of the structures along a trajectory. Do you know whether the normal mode analysis in gromacs takes into account the periodic boundary condition when computing the 2nd derivative? Thank

[gmx-users] hessian calculation with periodic boundary condition

2013-08-11 Thread John Travers
Hi, I am trying to use gromacs to do hessian calculations for some of the structures along a trajectory. Do you know whether the normal mode analysis in  gromacs takes into account the periodic boundary condition when computing the 2nd derivative? Thanks! Best JT -- gmx-users mailing listg