[gmx-users] lipase in ccl4 & chcl3
Anton Feenstra
feenstra at chem.vu.nl
Tue Jun 10 08:59:03 CEST 2003
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 |
|( | )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610 |
| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
| | "If You See Me Getting High, Knock Me Down" |
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