[gmx-users] lincs warnin threshold

[fatemeh ramezani]

Hi 
I have a system of protein-gold-ions-water to simulate. The force field which I use, is Golp-charmm. In this force field two au atoms with mass 0.5 and charge 0.3 (AUC) rotates around the main au atoms (with mass 196.967 and charge -0.3: AUS)that are freezed during the simulation. from the beginning of em step, I get LINCS-warning as follow:

 Step 10, time 0.01 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.355795, max 10.124834 (between atoms 23842 and 23841)
bonds that rotated more than 90 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
  23842  23841  171.4    0.0700   0.7787      0.0700
  22137  22138  171.5    0.0700   0.7786      0.0700
  21466  21465  133.5    0.0700   0.0996      0.0700

Step 10, time 0.01 (ps)  LINCS WARNING
relative constraint deviation after LINCS:
rms 0.196701, max 10.123523 (between atoms 22137 and 22138)
bonds that rotated more than 90 degrees:
 atom 1 atom 2  angle  previous, current, constraint length
  22137  22138  171.5    0.0700   0.7786      0.0700
  23770  23769  172.7    0.0700   0.7763      0.0700

When I checked the warning, I see the first warning is related to 2 AUC and AUS atoms.but according to the force field setting it is necessary to AUC atoms rotate around the AUS.How can change the lincs warning threshold? can you help me to solve the problem?
Anybody may help me? Your suggestions would be appreciated. Thanks in advance.

 
Sincerely, Fatemeh