[gmx-users] atomtypes in .n2t

[afsaneh maleki]

Dear users


To generate a topology file for an arbitrary molecule, I used g_x2top
program.

 I added following lines to atomname2type.n2t:

..

..

C  opls_145B   0.080627   12.0110   3 C 0.1395 C 0.1395  C 0.149

C  opls_145B   0.091698   12.0110   3 C 0.149  C 0.1395  C 0.1395

..

But, generated topology file is as the following:

.

[ atoms ]

;   nr       type  resnr residue  atom   cgnr     charge       mass  typeB
 chargeB      massB

..

..

    17   opls_145      1    TPT    C15      1   0.037549     12.011   ;
qtot -0.4087

    18   opls_145      1    TPT    C12      1   0.037549     12.011   ;
qtot -0.3712

..

I don’t know, why g_x2top program replaces opls_145B (in .n2t) with
opls_145 atom type to generate topology file?

Thanks in advance,

Afsaneh