[gmx-users] InflateGRO and trimer simulation
patrick.fuchs at univ-paris-diderot.fr
Sun Jan 10 16:27:30 CET 2010
the new inflategro with the 'doughnut mode'
(http://www.csb.bit.uni-bonn.de/inflategro.html) might do what you want.
Justin A. Lemkul a écrit :
> On 1/10/10 5:17 AM, KM wrote:
>> Hello Gromacs Users,
>> I would like to run a simulation of a trimer in a DPPC membrane. I
>> really like the elegant solution that inflategro script offers,
>> however I'm afraid I won't be able to use it, because I need to have
>> lipids in a small space between the monomers right in the center of
>> the box and these will certainly get deleted during the whole
>> procedure. I also need to keep the waters that come with the structure
>> of the protein.
>> Do you have any idea how I can elegantly embed my trimer in a
>> membrane, possibly using somehow modified inflategro?
> I've built multimeric systems with InflateGRO, but with a lot less
> constraints than you have :) You can, for instance, run an inflation
> step with a very minimal scaling factor (like 1.01 or 1.05) and a very
> small cutoff (7 or so, but you'd have to play around with this) so you
> essentially delete lipids in place without moving them too much. I
> don't know if the necessary lipids between the monomers will be affected.
> As for preserving water molecules, you could probably just extract their
> coordinates from a suitably-oriented starting structure and paste them
> into the InflateGRO output.
> None of this requires modifying InflateGRO, but will likely require a
> lot of trial and error, if it even works, given the very specific nature
> of what you need.
!!!! new E-mail address: patrick.fuchs at univ-paris-diderot.fr !!!!
Dynamique des Structures et Interactions des Macromolécules Biologiques
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