[gmx-users] ATP parameters

[K.A. Feenstra]

Paul Barrett wrote:
 > Hi
 >
 > Im modelling a protein with ATP in its active site.
 >
 > ATP is not present on the distributed versions of atommass.dat
 > vdwradii.dat etc so I have been editing these files and adding my own
 > entries for ATP.
 >
 > What parameters are other people using for the VdW atom mass etc (bond
 > lengths?) for ATP?

atommass.dat and vdwradii.dat are only used by some analysis and
visualisation tools. Forcefield parameters are defined in the ff*.itp
files, and topologies in the ff*.rtp files. I am quite certain that
ATP is there also.


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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