Re: frozen coordiates of a atom

DL_POLY
1

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

2

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:

3

Hello,

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

Regards,

Ilian

4

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

5

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

6

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

7

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:

8

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