Re: frozen coordiates of a atom

.
Will it be possible to freeze bonds, angles, and dihedrals?

yes it is possible
in the field file when you are defining atoms e.g. after numbers of that atom
like below put two ones with diatance

Na 22.98 +1(charge) 500(number) 1 1

در تاریخ پنجشنبه ۱۰ دسامبر ۲۰۲۰،‏ ۱۶:۳۱ Otto Vargas <[email protected]> نوشت:

Hello,

Atoms can only be frozen in full. Bonded interactions can also be fully or partly frozen by freezing their constituent atoms.

Regards,

Ilian

Kianoush Ramezani shabolaghi,with that you are freezing the atom, not angle or dihedral

Regarding the first question of Hai-Bo, one possibility would be to set all atoms that are required to be clamped in x- and y- direction as part of the rigid body. Depending on your problem this might be a solution. You probably want to model a piston?

Best,

Vlad

Thanks for the reply! What I want to do is to make sure that an atom move along a line during the simulation. It may be ensure an atom moving along a line by fixing two atoms and a constraint of 180 degree among them.
Thanks a lot!

With best regards

Hai-Bo

ok try sth else
for example you have h2s try
rigid 3
3 1 2 3

in line 1 :three is number of atoms in that molecule

in line 2: three is total atoms and end then enter atom numbers from 1 to the end

i also recommend that you see page 187 of manual version 4.09

در تاریخ پنجشنبه ۱۰ دسامبر ۲۰۲۰،‏ ۱۷:۴۸ Otto Vargas <[email protected]> نوشت:

Regarding the first question of Hai-Bo, one possibility would be to set all atoms that are required to be clamped in x- and y- direction as part of the rigid body. Depending on your problem this might be a solution. You probably want to model a piston?

Best,

Vlad