Hi, Thanks very much!!
Could I ask another question about the .in files? When I load
leaprc.ff03, the xleap tell me that all amino03.in,
allaminoct94.in and all aminont 94.in are loaded. So when I use
"saveamberparm" to generate the .prmtop file, which .in file will
be use as template? I guess that it should be all amino03.in as
the manual told. But what the all_aminoct94.in and all_aminont
94.in use for? I'm confused about that...............
Thanks very much!!
Ying
On Tue Oct 23 11:41:09 EDT 2007, Thomas Steinbrecher
<steinbrt.scripps.edu> wrote:
> Hi Wang,Ying,
>
> the atomic charges in the prmtop file are the partial charges
> multiplied by 18.2223. This is done for performance I guess and
> one of the reasons why I refer to the prmtop files as almost
> human-readable. See also
>
> http://amber.scripps.edu/Questions/units.html
>
> Regards,
>
> Thomas
>
> Dr. Thomas Steinbrecher
> The Scripps Research Institute
> 10550 N. Torrey Pines Rd.
> San Diego CA 92037, USA
>
> On Tue, 23 Oct 2007, WANG,YING wrote:
>
>> Hi, Dear all,
>> I have a question about the unit of the charge values of the
>> atoms of the .prmtop file. Could any body tell me what's the
>> unit? It is not e.u. and it also doesn't look like coulomb.
>> Thanks very much!!
>>
>> Have a good day!
>>
>>
>>
>>
>>
>>
>> --
>> WANG,YING
>>
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--
WANG,YING
Mechanical and Aerospace Engineering
University of Florida
Office: NEB 139
TEL: 001-352-846-3030
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Received on Wed Oct 24 2007 - 06:07:49 PDT
