Ross Walker writes:
> The units for the force constants are KCal/(mol.radian^2) - see footnote d
> of table 14 of:
>
> JACS 117, 19, (1995), 5195
>
> Note, however, the equilibrium angles are specified in degrees.
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Department of Molecular Biology TPC15 |
> | The Scripps Research Institute |
> | Tel:- +1 858 784 8889 | EMail:- ross.rosswalker.co.uk |
> | http://www.rosswalker.co.uk/ | PGP Key available on request |
>
> Note: Electronic Mail is not secure, has no guarantee of delivery, may not
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>
>
>> -----Original Message-----
>> From: owner-amber.scripps.edu
>> [mailto:owner-amber.scripps.edu] On Behalf Of Li Su
>> Sent: 16 June 2005 14:20
>> To: amber.scripps.edu
>> Subject: AMBER: For calculating the energy rised from
>> deviation of equalibrium values of bond angles does amber use
>> degree or radians
>>
>> Dear amber users,
>>
>> I'm trying to find out when calculating the energy rised
>> from deviation of
>> equalibrium values of bond angles whether amber uses units in
>> degrees or in
>> radians. In other words, for the force constant using in
>> amber, is it in
>> unit as kcal.mol^-1.degree^2 or kcal.mol.radian^-2? Thank you
>> in advance for
>> your kind help.
>>
>>
>>
>>
>> Best,
>> Li
>>
>> --------------------------------------------------------------
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>> The AMBER Mail Reflector
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>
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Thank you so much!!
Best Wishes,
Li
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Received on Fri Jun 17 2005 - 00:53:00 PDT
