[gmx-users] Re: Atomtype OWT3 not found during EM step

juganta juganta280 at yahoo.com
Mon Jul 8 19:08:46 CEST 2013

Thanks Justin for your reply.
What I actually did, I edited the .atp file by hand as follows-
 OWT3  15.99940 ;     TIP3P WATER OXYGEN
    HW   1.00800  ;     WATER HYDROGEN

and I added those lines in the [atomtypes] section of ffnonbonded.itp file-
OWT3    8  0.000      0.000     A  0.24889e-02   0.24352e-05
   HW     1  0.000      0.000     A  0.00000e +00  0.00000

Is it not possible to do work with tip3p water model with gromos 53a6 force

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