AMBER Archive (2005)

Subject: Re: AMBER: For calculating the energy rised from deviation of equalibrium values of bond angles does amber use degree or radians

From: Li Su (suli_at_msu.edu)
Date: Thu Jun 16 2005 - 18:17:46 CDT


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_at_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
> be read every day, and should not be used for urgent or sensitive issues.
>
>
>> -----Original Message-----
>> From: owner-amber_at_scripps.edu
>> [mailto:owner-amber_at_scripps.edu] On Behalf Of Li Su
>> Sent: 16 June 2005 14:20
>> To: amber_at_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
>>
>> --------------------------------------------------------------
>> ---------
>> The AMBER Mail Reflector
>> To post, send mail to amber_at_scripps.edu
>> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>>
>
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber_at_scripps.edu
> To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu
>

Thank you so much!!

Best Wishes,

Li

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu