[gmx-users] Problem with -shell parameter of genbox

[Anton Feenstra]

Nicolas Michel wrote:
> 
> Hello everybody,
> I try to use the MS-Windows port of Gromacs 3.1.2 by E. Lindahl on my own
> system: a non-natural lipid. I encounter problem using the -shell parameter
> of genbox: I begin with a single lipid in order to test the forcefield... I
> convert my initial pdb file with editconf with modification of the box in
> order to have a distance of 0.5 between the solute and the box and to align
> the principal axe of my lipid (-princ) - this looks fine working.
> Then I try to generate a box of solvent directly on the polar head of my
> lipid - the system crashes.
> If I ommit the -shell parameter, all goes well and I get a fully hydrated
> system!
> Is there someone who could tell me where I am wrong (is it a bad
> manipulation or a bug relative to windows me)?
> Thanks in advance

Putting a shell of spc around a single arginine works for me, but that
is on a SGI machine. I'll try it on MSW later...

-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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