Difference between revisions of "Molecular Dynamics Simulations Analysis Hemochromatosis"

Revision as of 18:16, 28 July 2012

A protocol with a description of the data acquisition and other scripts used for this task is available here.

<figtable id="tab:simulation_stats"> Statistics of the MD simulations

Input	Calc. time	Calc. speed	time to reach 1 s
Wildtype	13h31:15	17.750 ns/day	154350,8 years
C282S	13h35:05	17.667 ns/day	155075,9 years
R224W	13h35:02	17.668 ns/day	155067,1 years

</figtable>

GMXcheck revealed for all calculations that all 2001 frames were calculated, resulting in a 10ns model.

@@ Line 45: / Line 45: @@
 | style="border-style: solid; padding-left:5px; padding-right:5px; text-align: right; border-width: 0 1px 1px 0;"| 17.668 ns/day
 | style="border-style: solid; padding-left:5px; padding-right:5px; text-align: right; border-width: 0 1px 1px 0;"| 155067,1 years
+<!--
 |-
 | style="border-style: solid; padding-left:5px; padding-right:5px; border-width: 0 1px 1px 0;  font-style:italic;"| L183P
@@ Line 56: / Line 56: @@
 | style="border-style: solid; padding-left:5px; padding-right:5px; text-align: right; border-width: 0 1px 1px 0;"| 17.995 ns/day
 | style="border-style: solid; padding-left:5px; padding-right:5px; text-align: right; border-width: 0 1px 1px 0;"| 152249,3 years
+-->
 |-
 |}