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remove_waters_and_ions [2016/03/07 14:22]
root created
remove_waters_and_ions [2016/12/16 07:10] (current)
root
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 Now enter ''​ptraj rec.top < ptraj.in''​ \\ Now enter ''​ptraj rec.top < ptraj.in''​ \\
 \\ \\
-But if you need some waters around your ligand or QMMM region? No problem! Forget '​strip'​ and add these lines to your ptraj.in:\\+But do you need some waters around your ligand or QMMM region ​(highly advisable)? No problem! Forget '​strip'​ and add these lines to your ptraj.in:\\
 \\ \\
 ''​solvent byres :​WAT''​\\ ''​solvent byres :​WAT''​\\
-''​closestwater 20 :464 first **(WAT around residue 464 until 20 A of distance ​will be preserved)**''​\\+''​closestwater 20 :464 first **(Up to 20 WAT molecules ​around residue 464 will be preserved)**''​\\
  
remove_waters_and_ions.txt ยท Last modified: 2016/12/16 07:10 by root