[gmx-users] Protein-DNA simulation LINKS error

Timofey Tyugashev tyugashev at niboch.nsc.ru
Tue Jun 23 13:34:09 CEST 2015


I'm trying a few simulations of a enzyme-DNA complex and while in short 
timeframes (up to 5ns) the behaviour looks quite normal, a 10ns 
simulation crashes with numerous LINCS warnings.
Maybe there are some errors in mdp configuration file? To mine 
inexperienced eye they look good enough.
I'm using AMBER99SB-ILDN with TIP3 water model and 1.0 dodecahedron 
water box, system requires around 30 Na atoms to compensate the charge. 
I also create a combined group Protein_DNA using make ndx.
Here are the MDPs:

Ions: http://pastebin.com/xCUqiDM0
EM: http://pastebin.com/WcXdXBWf
NVT: http://pastebin.com/sdVqfGDM
NPT: http://pastebin.com/AsMVC7yH
MD: http://pastebin.com/sne7Fpzt

Any help?


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