uups :) i've mixed it up a little last night. sorry for that.
well, at least i can conclude: extracting the required interaction
energies is no big deal with gromacs ..
Adrian Roitberg schrieb:
> The user was speaking gromacs-ese instead of Amber-ese
>
> On 6/8/10 7:50 PM, Bill Ross wrote:
>>> i'm relatively new at all that simulatiopn stuff at all, but what about
>>> calculating non-bonded energies (lennard jones and coulomb
>>> interactions)
>>> between the different groups in your system, since you seem to be
>>> looking
>>> for interaction energies. in that case you might proceed as follows:
>>>
>>> in your mol dynamics's mdp file set the energygrps parameter for
>>> example like
>>
>> No mol dynamics mdp file in Amber that I know of..
>>
>> Bill
>>
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>
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Received on Wed Jun 09 2010 - 01:30:03 PDT
