[gmx-users] lipase in ccl4 & chcl3

[Anton Feenstra]

Karthikeyan Pasupathy wrote:
> is there any one who can solve this problem
> when i ran em for lipase in ccl4 & chcl3
> i get an err in mdrun like this
> angle rotated more than 30 deg for ccl4
> 
> can any one give a proper explanation for this problem ????

Since you describe only very little, I can only guess. You may be using
Lincs to constrain the bond lengths *and* *angles* in CCl4/CHCl3, which
means you have 5 atoms with 4 bonds (= 4 constraints) and 6 angles (= 6
constraints), ie 5 atoms + 10 constraints. That is beyond what Lincs was
designed to handle. If you need angles constrained, use SHAKE in stead.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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