Bug (and patch) in fix_shake angle constraint with asymmetric bonds

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1

I wonder if this problem still condtinues in lammps sinced I couldn’t found further conversation in this regards.

I am doing similar simulation (fix_shake angle with asymmetric bond and the in output file angle fixes to a different angle than setting). I wonder if there is a solution for this problem.

Here is the part of my commands in lammps for stetting the shake fixes:

bond_coeff 1 1000.00 1.0
bond_coeff 2 1000.00 1.510

angle_coeff 1 100.0 109.47

fix 1 all shake 0.0001 20 0 b 1 2 a 1

the bonds for angle #1 are bond #1 and bond #2 but the result angle is 104 degree.

Thank you very much for reviewing this problem.

Best regards,
Sahand

2

I wonder if this problem still condtinues in lammps sinced I couldn't
found further conversation in this regards.

​i don't understand what you mean by this.​
​did you apply the correction to fix_shake.cpp that i sent out?​

axel.