[gmx-users] Switching off Hbonds

[Anton Feenstra]

Sandeep Somani wrote:

> Hi 
> 
> Is there a way to selectively switch off a particular hydrogen bond
> during a simulation, say between an OH group of a Tyrosine and a
> carbonyl oxygen ?

No - hydrogen bonds are not added explicitly, but rather result from the
combination of electrostatic and vanderwaals interactions. However, you
may get the desired result by removing charges from the atoms involved
in the h-bond. That will also have other effects, though. Alternatively,
you might add a 'repulsive' distance restraint (i.e. using the lower-
bound parameter) to counteract the attractive interaction of the h-bond.


-- 
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)                               |
|_____________|_______________________________________________________|