[gmx-users] sridhar-problem with cg minimization in gromacs.
feenstra at chem.vu.nl
Tue Apr 29 09:12:00 CEST 2003
> Dear Mr. David,
> Thank you for your reply. I have used flexible water by specifying
> -DFLEX_SPC for define and "none" for constraints. I also used nstcgsteep =
> 1000. but still the grompp command is not working saying that conjugate
> gradients cannot be performed with constraints. I dont understand still
> what constraints have to be removed.
What is in your system? Is the one you describe in your other mail,
i.e. protein, ions and water? Are you using the '-dummy' option of
pdb2gmx? That adds constraints to certain groups.
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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| | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/ |
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