Re: [gmx-users] position restrained energy minimization

On 4/17/13 7:39 AM, Wu Chaofu wrote: Dear gmxers, As is well-known, molecular dynamics can be implemented with position restrained in gromacs. Now I want to ensure whether energy minimization can also be performed with position restrained. Thanks for any reply to this letter. Sure, try it and

[gmx-users] position restrained energy minimization

Dear gmxers, As is well-known, molecular dynamics can be implemented with position restrained in gromacs. Now I want to ensure whether energy minimization can also be performed with position restrained. Thanks for any reply to this letter. Chaofu Wu -- gmx-users mailing listgmx-users@gromacs.o

Re: [gmx-users] position restrained energy minimization

Jayant James Jayasundar wrote: Hello gmx-users! 1. Is it possible to perform position restrained energy minimisation? Of course. 2. If so what are the parameter that I need to incorporate in the em.mdp file. By just changing the define = -DFLEX_SPC in the em.mdp to make that define = -DFL

[gmx-users] position restrained energy minimization

Hello gmx-users! 1. Is it possible to perform position restrained energy minimisation? 2.  If so what are the parameter that I need to incorporate in the em.mdp file. By just changing the define  =  -DFLEX_SPC in the em.mdp to define  = -DPOSRES  will it mean that I am now entering into position