[gmx-users] some warnings

Albert mailmd2011 at gmail.com
Thu Oct 25 14:52:20 CEST 2012


  I am using GBSA solvent for replica exchange simulation. However, I've 
got three wanrnigns when I generate .tpr file:

NOTE 1 [file eq_11.mdp]:
   Tumbling and or flying ice-cubes: We are not removing rotation around
   center of mass in a non-periodic system. You should probably set
   comm_mode = ANGULAR.

NOTE 2 [file eq_11.mdp]:
   Using GBSA with nstgbradii<1, setting nstgbradii=1

NOTE 3 [file eq_11.mdp]:
   Value of sa_surface_tension is < 0. Changing it to 2.05016 or 2.25936
   kJ/nm^2/mol for Still and HCT/OBC respectively

thank you very much

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