[gmx-users] 3.1.4 version with nmrun

[Erik Lindahl]

Nguyen Hoang Phuong wrote:

>Dear All,
>
>I would like to run the program nmrun to generate the Hessian matrix but
>I could not find this program in the new version 3.1.4. Is this program is
>not included in 3.1.4? I also try to run mdrun with the option -mtx but
>hessian is not generated. Can anyone give me a hint? Thanks in advance.
>

Hi,

nmrun has been merged into mdrun; just use the integrator 'nm', and 
check the mdp options webpage
for details on the other options.

Cheers,

Erik