RE: Wrapping

From: Cruz-Chu Eduardo Roberto (
Date: Sat Sep 08 2012 - 14:15:05 CDT

# wrap 100 times
set i 0;

while { $i < 100 } {
  pbc wrap;
  incr i;
  puts "working on wrap number $i";

From: [] on behalf of Buddhadev Maiti []
Sent: Saturday, September 08, 2012 5:35 AM
Subject: namd-l: Wrapping

Dear NAMD Users,

Some atoms must be wrapped multiple time to bring back to the original box from the periodic box. The command pbc/wrap/unwrap worked for single wrapping but not for multiple wrapping. Could you please give some idea about multiple wrapping specially for water molecules which are far away from the original box and it will be great help for me.

Have a nice weekend,

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