Date: Thu, 19 May 2011 13:01:34 -0400
Hi All,
I'm trying to calculate closest water around protein in a NAMD dcd
trajectory using ptraj. But I'm getting some water molecules that are not
near protein (see attached image). I guess this is an issue related to
imaging.
I'm using following ptraj command:
center :1-105 mass origin
image origin center
Kindly let me know what I am doing wrong here.
Regards,
Manish
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(image/png attachment: water_imaging.png)
