[gmx-users] coordinate error

[Anton Feenstra]

Berk Hess wrote:
> Another thing is if we want to keep grompp case insensitive
> or if we want to make it case sensitive.
> If we keep it case insensitive pdb2gmx should be modified
> to write multiple-letter chains after ???_z.

It would also be nice if pdb2gmx could recognize identical chains in a pdb,
and re-use the corresponding molecule definition(s). That may make setting
up these large systems more tractable.


-- 
Groetjes,

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