[gmx-users] OPLS force field issue....

[sidath1]

Justin,

i have added these few lines to the atomname2type.n2t

C    opls_240    0    12.011    3    C 0.142   C 0.142   C 0.142
C    opls_239    0    12.011    2    C 0.142   C 0.142

O  opls_267   -0.495284   15.9994   1 C 0.1214

C  opls_470    0.594326   12.0110   3 C 0.1487  O  0.1306   O  0.1214

O  opls_268   -0.560735   15.9994   2 C 0.1306  H  0.0974

H  opls_270    0.417334    1.0079   1 O 0.0974

C  opls_145    0.037549   12.0110   3 C 0.1487  C 0.1387  C 0.1387

C  opls_145   -0.145422   12.0110   3 C 0.1387  H 0.1087 C 0.1395

H  opls_146    0.110842    1.0079   1 C 0.1087

and then i was able to increase the force field type significantly.
Fatal error:
Could only find a forcefield type for 7797 out of 7930 atoms

my pdb file has Sodium ( sodium carboxylate) , what is the best thing that i
can follow afterwards?

Thank you!



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