Re: [gmx-users] Flexible and posres

Dear Justin and Mark, The define = -DPOSRES -DFLEXIBLE is correct and thank you so much for your help. Respectfully, Iman On Wed, Feb 14, 2018 at 11:17 PM, Iman Ahmadabadi < imanahmadabad...@gmail.com> wrote: > Dear Justin, > > Because there is a movement on atoms that posres should act on

Re: [gmx-users] Flexible and posres

On 2/14/18 2:47 PM, Iman Ahmadabadi wrote: Dear Justin, Because there is a movement on atoms that posres should act on them, and this condition doesn't occur when the flexible option is not used. Restraints don't prevent movement, only disfavor it. Have you quantified this in any way?

Re: [gmx-users] Flexible and posres

Dear Justin, Because there is a movement on atoms that posres should act on them, and this condition doesn't occur when the flexible option is not used. Sincerely, Iman On Wed, Feb 14, 2018 at 8:48 PM, Iman Ahmadabadi wrote: > Dear Mark, > > I forgot the D in

Re: [gmx-users] Flexible and posres

On 2/14/18 12:18 PM, Iman Ahmadabadi wrote: Dear Mark, I forgot the D in -DPOSRES in the previous email. However I used the "define = -DFLEXIBLE -DPOSRES" but it doesn't work and position restraint was not applied on the atoms. Is there another way to solve the problem? What proof can you

Re: [gmx-users] Flexible and posres

Dear Mark, I forgot the D in -DPOSRES in the previous email. However I used the "define = -DFLEXIBLE -DPOSRES" but it doesn't work and position restraint was not applied on the atoms. Is there another way to solve the problem? Respectfully, Iman On Wed, Feb 14, 2018 at 5:48 PM, Iman Ahmadabadi

Re: [gmx-users] Flexible and posres

Hi, Please copy and paste your attempts and the errors, if you want to get effectively help. You can use define = -DPOSRES -DFLEXIBLE to combine them, and -POSRES is always wrong. Mark On Wed, Feb 14, 2018 at 3:19 PM Iman Ahmadabadi wrote: > Dear Gromacs Users, >

[gmx-users] Flexible and posres

Dear Gromacs Users, If I wanna use some flexible bonds and also use position restraint on some other atoms, how should I do this? the error arises because 2 define = -DFLEXIBLE and -POSRES is not allowed in the .mdp files. Respectfully -- Gromacs Users mailing list * Please search the archive