Dear Ross,
Thank you for your note. The reference to water.in is in the Amber9
manual, page 17 (25 in the pdf file).
Regards,
Ivelin
Ross Walker wrote:
> Dear Ivelin,
>
>
>> It seems that the topology file for water molecules, water.in, is
>> missing from both the Amber9 distribution, as well as the
>> online archive
>> of the force field parameter files. I am wondering how the
>> water.in file
>> (or an equivalent topology file) may be obtained.
>>
>
> Where did you see a reference to water.in?
>
> I was not aware there should be such a file. The water models and other
> solvent models are all loaded into leap via frcmod files that source the
> file $AMBERHOME/dat/leap/lib/solvents.lib
>
> This defines the following models:
> "CHCL3BOX"
> "DC4"
> "MEOHBOX"
> "NMABOX"
> "PL3"
> "POL3BOX"
> "SPC"
> "SPCBOX"
> "SPCFWBOX"
> "SPF"
> "T4E"
> "TIP3PBOX"
> "TIP4PBOX"
> "TIP4PEWBOX"
> "TP3"
> "TP4"
> "TP5"
>
> All the best
> Ross
>
> /\
> \/
> |\oss Walker
>
> | Assistant Research Professor |
> | San Diego Supercomputer Center |
> | Tel: +1 858 822 0854 | 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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>
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Received on Fri Apr 18 2008 - 21:12:33 PDT
