hello:
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
Albert
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
* Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
* Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
* Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
