[gmx-users] A topol file of calix[4]pyrrole

[Marc Baaden]

Hi,

I would strongly support Erik's comment:

lindahl at stanford.edu said:
>>  I would  definitely recommend creating a building block in the rtp
>> file instead, 

Having worked on calixarenes in the past - although using AMBER and
not Gromacs - we have made our parameters/topologies available at
the AMBER parameter database

http://pharmacy.man.ac.uk/amber/

It shouldn't be too difficult to adapt these to Gromacs. The calix[4]arenes
are subdivided into 4 x 3 building blocks, one for the cone and upper and
lower rim substituents.

Best regards,
  Marc Baaden

-- 
 Dr. Marc Baaden  - Institut de Biologie Physico-Chimique, Paris
 mailto:baaden at smplinux.de      -      http://www.marc-baaden.de
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