[gmx-users] Atomtype CMET not found

[Lucio Montero]

¿Did you change also the name of the “residue” (from 1MeOH to 1CH3OH (that is the “residue” name appearing in the RTP file))?
Best regards
Lucio

From: Mina Madah 
Sent: Tuesday, November 16, 2010 6:00 AM
To: gmx-users at gromacs.org 
Subject: [gmx-users] Atomtype CMET not found

      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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