[AMBER] High RMSD values due to use of iwrap

From: richa anand <richaaanand.gmail.com>
Date: Fri, 8 Jan 2016 16:39:12 +0530

Hi Amber Users,

I performed the MD simulation of 50 ns for RNA-Protein complex with iwrap =
0. But after 45 ns simulation got stuck. The error was: it could not
identify the co-ordinates. To run whole simulation then I used iwrap = 1.
It run for 50 ns, but when I measured RMSD values for C-alpha pf protein it
went to 14-20 A.

I am confused that when I use iwrap why I get high values of RMSD, while
the same input file to calculate RMSD gives low values of RMSD without
using iwrap (i.e. iwrap = 0). But using iwrap = 0 simulation get stuck
after 45 ns.

Please suggest me how to get right values of RMSD. I used 'image' command
during RMSD calculation.


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Received on Fri Jan 08 2016 - 03:30:04 PST
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