[gmx-users] (no subject)

[Anton Feenstra]

David van der Spoel wrote:

> On Fri, 28 Nov 2003 muthu12 at cox.net wrote:
> 
> 
>>Dear friends, 
>>How could be possible to introduce distance restraint btween drug molecule and proteins. I have tried 
[...]
> check the archives. this has come up many times.
> don't know if it i9s possible though.y

Yes - but only by first 'merging' the protein and ligand molecules into one
'molecule' in the topology file. There should be a recent message from me
in the archives describing roughly how to do that. (It *is* a lot of work!)


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
|             |                                                       |
|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
|(   |   )| | | De Boelelaan 1083 - 1081 HV Amsterdam - Netherlands   |
| \_/ \_/ | | | Tel: +31 20 44 47608 - Fax: +31 20 44 47610           |
|             | Feenstra at chem.vu.nl - www.chem.vu.nl/~feenstra/       |
|             | "If You See Me Getting High, Knock Me Down"           |
|             | (Red Hot Chili Peppers)                               |
|_____________|_______________________________________________________|