Dear experts, Please kindly comment on this error. Thank you very much.
I am getting the known charge group radii error. (in 4.0.7 version with the same settings my simulations run with no error) ========================== NOTE 1 [file md.mdp]: The sum of the two largest charge group radii (0.205676) is larger than rlist (1.100000) - rvdw (1.000000) There was 1 note . . . turning all bonds into constraints... turning all bonds into constraints... Largest charge group radii for Van der Waals: 0.103, 0.103 nm This run will generate roughly 317 Mb of data =================================== This error has been discussed several times on the archive after release of 4.5.3. Please note that my charge groups are CH3 and CH2 only! . To treat this error I dont know If I need to increase rlist (as suggested in the first link below) or use maxwarn -1 ( second link). How can I diagnose which one to choose? http://lists.gromacs.org/pipermail/gmx-users/2011-January/057830.html http://lists.gromacs.org/pipermail/gmx-users/2011-January/057980.html ================================================== charge groups of solute: 1 opls_135 1 EthB C1 1 0 12.011 ; qtot 0 2 opls_140 1 EthB H11 1 0 1.008 ; qtot 0 3 opls_140 1 EthB H12 1 0 1.008 ; qtot 0 4 opls_140 1 EthB H13 1 0 1.008 ; qtot 0 5 opls_136 1 EthB C2 2 0 12.011 ; qtot 0 6 opls_140 1 EthB H21 2 0 1.008 ; qtot 0 7 opls_140 1 EthB H22 2 0 1.008 ; qtot 0 8 opls_136 1 EthB C3 3 0 12.011 ; qtot 0 9 opls_140 1 EthB H31 3 0 1.008 ; qtot 0 10 opls_140 1 EthB H32 3 0 1.008 ; qtot 0 11 opls_136 1 EthB C4 4 0 12.011 ; qtot 0 12 opls_140 1 EthB H41 4 0 1.008 ; qtot 0 13 opls_140 1 EthB H42 4 0 1.008 ; qtot 0 ================================== Thanks moeed
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