[gmx-users] Flexible and posres
imanahmadabadi75 at gmail.com
Thu Feb 15 09:38:05 CET 2018
Dear Justin and Mark,
The define = -DPOSRES -DFLEXIBLE is correct and thank you so much for your
On Wed, Feb 14, 2018 at 11:17 PM, Iman Ahmadabadi <
imanahmadabadi75 at gmail.com> 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.
> On Wed, Feb 14, 2018 at 8:48 PM, Iman Ahmadabadi <
> imanahmadabadi75 at gmail.com> 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?
>> 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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