[gmx-users] Atomtype CMET not found

[Mina Madah]

Dear all

I am using gromacs 4.5.1. I am running gromacs examples
(methanol). when I use grompp -v, I encounter a fatal error: Atomtype
CMET not found. I understand gromacs use ffG43a1. In rtp file of this
forcefield there is: 



[ CH3OH ]

 [ atoms ]

 Omet  OMet    -0.57400     0

 HMet     H         0.39800     0

 CMet  CMet     0.17600     0



and in atp file of this forcefield there is:



CMet  15.035   ;     CH3-group in methanol (solvent)



conf.gro for methanol is as follows:

    1MeOH   Me1    1   1.090   1.374   0.894 -0.2255  0.0272 -0.0476

    1MeOH    O2    2   1.205   1.439   0.863  0.3805 -0.9040  0.2153

    1MeOH    H3    3   1.174   1.533   0.851  0.7376 -0.5702  1.7130



I changed above conf.gro file as that be consistent with atp and rtp file.



but when I use grommp -v again with new gro file: 



fatal error:

Atomtype CMET not found



is my manner true?

any help will highly appreciated about this problem.








      
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