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#19228 - 11/03/08 12:40 PM question about "rmsf-residue.str"
Mandy Offline
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Registered: 07/15/05
Posts: 18

Could the str file be used to calculate the rmsf of the slovent(surrounding water molecules)?

I'm trying to use the script to calculate the rmsf of the surrounding solvent, but I have gotten all zero in the output dat file.

could anybody help me out?

many thanks.

Mandy

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#19229 - 11/03/08 02:17 PM Re: question about "rmsf-residue.str" [Re: Mandy]
rmv Online   content

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Registered: 09/17/03
Posts: 8373
Loc: 39 03 48 N, 77 06 54 W
That script is not appropriate for solvent analysis, for multiple reasons. COOR ANAL and COOR HBOND (both described in corman.doc) might be more reasonable places to start for solvent analysis. See also shell.doc, and the related time series types described in correl.doc; the .around. atom selection (select.doc) can also be quite useful.

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#19230 - 11/03/08 03:31 PM Re: question about "rmsf-residue.str" [Re: rmv]
Mandy Offline
Forum Member

Registered: 07/15/05
Posts: 18
Dear rmv,

thanks for your reply.
it helps me out.

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