[gmx-users] Flexible and posres
imanahmadabadi75 at gmail.com
Wed Feb 14 20:48:01 CET 2018
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.
On Wed, Feb 14, 2018 at 8:48 PM, Iman Ahmadabadi <imanahmadabadi75 at gmail.com
> 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?
> On Wed, Feb 14, 2018 at 5:48 PM, Iman Ahmadabadi <
> imanahmadabadi75 at gmail.com> wrote:
>> 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.
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