[gmx-users] surfactant.itp file

[mahdiyeh poorsargol]

---------- Forwarded message ----------
From: mahdiyeh poorsargol <poorsargol.m64 at gmail.com>
Date: Wed, 18 Nov 2015 12:26:07 +0330
Subject: surfactant.itp file
To: gmx-users at gromacs.org

Hello
I'm a beginner in Gromacs and I want to work with the surfactant (for
example SDS surfactant). I converted the surfactant.pdb file to the
surfactant.itp file using TOPOLGEN, but for S atom, atomtype not
defined!
please help me. thankyou

[ atoms ]
;   nr       type  resnr residue  atom   cgnr     charge       mass
typeB    chargeB      massB
.
.
   30   opls_136      1     LIG      C     10     -0.120   12.01100
    31   opls_140      1    LIG      H     10      0.060    1.00800
    32   opls_140      1    LIG      H     10      0.060    1.00800
    33   opls_136      1    LIG      C     11     -0.120   12.01100
    34   opls_140      1    LIG      H     11      0.060    1.00800
    35   opls_140      1    LIG      H     11      0.060    1.00800
    36   opls_136      1    LIG      C     12     -0.120   12.01100
    37   opls_140      1    LIG      H     12      0.060    1.00800
    38   opls_140      1    LIG      H     12      0.060    1.00800
    39          1           0      S       12      32     0.000    0.00000
    40   opls_236      1    LIG      O     12     -0.500   15.99940
    41   opls_154      1    LIG      O     12     -0.683   15.99940
    42   opls_155      1    LIG      H     12      0.418    1.00800