Re: [gmx-users] (3x3) Hessian matrix without minimization

2012-06-14 Thread Mark Abraham
On 14/06/2012 6:10 PM, Hyuntae Na wrote: > Message: 1 > Date: Thu, 14 Jun 2012 17:19:51 +1000 > From: Mark Abraham > Subject: Re: [gmx-users] (3x3) Hessian matrix without minimization > To: Discussion list for GROMACS users > Message-ID: <4fd99097.90...@anu.edu.au> &g

Re: [gmx-users] (3x3) Hessian matrix without minimization

2012-06-14 Thread Hyuntae Na
> Message: 1 > Date: Thu, 14 Jun 2012 17:19:51 +1000 > From: Mark Abraham > Subject: Re: [gmx-users] (3x3) Hessian matrix without minimization > To: Discussion list for GROMACS users > Message-ID: <4fd99097.90...@anu.edu.au> > Content-Type: text/plain; charset="

Re: [gmx-users] (3x3) Hessian matrix without minimization

2012-06-14 Thread Mark Abraham
On 14/06/2012 5:04 PM, Hyuntae Na wrote: Dear All, I want to get a hessian matrix without minimizing a protein molecule. Essentially, I want to get the 3x3 hessian matrice of each atom (which is the diagonal term of the 3n x 3n hessian matrix). Would you help me to get it? Check out manual

[gmx-users] (3x3) Hessian matrix without minimization

2012-06-14 Thread Hyuntae Na
Dear All, I want to get a hessian matrix without minimizing a protein molecule. Essentially, I want to get the 3x3 hessian matrice of each atom (which is the diagonal term of the 3n x 3n hessian matrix). Would you help me to get it? Thanks a lot. Best regards,-- Hyuntae