[gmx-developers] different nb parameters for inter and intramolecular interactions
shnek at tiscali.cz
Wed Jul 27 16:41:24 CEST 2005
>>coulombic interaction between all particles (including intramolecular)
>>buckingham potential for O-H intramolecular
>>buckingham potential for O-H intermolecular
> Can't you use a Morse potential (bonded) instead?
unfortunately not, this is how the whole forcefield is constructed...
>>therefore, i've two atom types (O and H) that have different nb
>>parameters for intramolecular and intermolecular interactions. can i
>>somehow define and use this setup in gromacs? i don't see any solution...
> No you can not.
i can see the only possible solution :) creating dummy identical with
oxygen and having inter or intramolecular interactions evaluated using
this dummy... that's definitely not very efficient solution, right?
it seems that i'll have to do thing i wanted to avoid - learn another md
package for this project...
thanks for help,
_ at _"
_ at _"
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