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#14214 04/29/07 03:28 PM
Joined: Jan 2005
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mzzt Offline OP
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dear all,
I am not able to write a crd file for a defined set of atoms: i.e. I am defining following in a lipid peptide system and want to write only those water molecules which are within 5A distance from peptide:

"define wat select ((resnam TIP3) .and. (segid GRP .around. 5.0)) end

open write card unit 1 name water_around_peptide.crd
write coor card unit 1
* water "

this does not write the crd file properly!
where am I missing a point?

kindly help,
MzZt.

mzzt #14215 04/29/07 04:20 PM
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rmv Online Content
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Try including the atom selection as part of the WRITE command itself.

rmv #14216 04/30/07 10:56 AM
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mzzt Offline OP
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Dear Prof. Venable,

Thank you so much. I was able to do it using the selection command.

regards,
MzZt


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