Fixed bond lenght and angle

LAMMPS LAMMPS Mailing List Mirror
1

Dear All user

I am simulating a system that is included carbon dioxide, I want to be
fixed the bond between

carbon and oxygen at 1.14 A and angle at 180 degree,

How can I do this in Lammps? Are there any commands to do this?

2

Fix shake, but it may not work for 180 degrees. So you
can also use fix rigid.

Steve

3

Dear Steve

I used fix shake but it did not work, My system included carbon
dioxide and h2s and spc/e flexible water

4

Dear Steve

I used fix shake but it did not work, My system included carbon
dioxide and h2s and spc/e flexible water

I forgot add my coeff for pair style, and my version of lammps is
LAMMPS (24 Apr 2013)
lammps-daily for Ubuntu,

5

You have to use fix rigid. Search the mailing list archives for discussions and examples of rigid linear molecule simulations.

Axel

6

Dear Axel

Thank you for your reply,

But I searched the mailing list and find some discussion and one example,

That example is related to simulation of only co2,

My system is included co2 and h2s and water numbers : 100 , 100 200 molecules,

Beside, I got this error and I do not know where is it from?

7

Dear Axel

Thank you for your reply,

But I searched the mailing list and find some discussion and one example,

That example is related to simulation of only co2,

so what? that is your problem, isn't it?

My system is included co2 and h2s and water numbers : 100 , 100 200 molecules,

Beside, I got this error and I do not know where is it from?

i don't understand the question. the error message does say *exactly*
where it is coming from.

axel.

8

Dear Axel

Thank you for your reply,

I decided to omit to fix the angles,