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<DIV>¿Did you change also the name of the “residue” (from 1MeOH to 1CH3OH (that
is the “residue” name appearing in the RTP file))?</DIV>
<DIV>Best regards</DIV>
<DIV>Lucio</DIV>
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<DIV style="font-color: black"><B>From:</B> <A title=mina.madah@yahoo.com
href="mailto:mina.madah@yahoo.com">Mina Madah</A> </DIV>
<DIV><B>Sent:</B> Tuesday, November 16, 2010 6:00 AM</DIV>
<DIV><B>To:</B> <A title=gmx-users@gromacs.org
href="mailto:gmx-users@gromacs.org">gmx-users@gromacs.org</A> </DIV>
<DIV><B>Subject:</B> [gmx-users] Atomtype CMET not found</DIV></DIV></DIV>
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<TD vAlign=top>Dear all<BR><BR>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: <BR><BR>[ CH3OH ]<BR>[ atoms
]<BR>Omet OMet -0.57400
0<BR>HMet
H
0.39800 0<BR>CMet
CMet 0.17600 0<BR><BR>and
in atp file of this forcefield there is:<BR><BR>CMet
15.035 ; CH3-group in methanol
(solvent)<BR><BR>conf.gro for methanol is as
follows:<BR> 1MeOH Me1
1 1.090 1.374 0.894 -0.2255
0.0272 -0.0476<BR> 1MeOH
O2 2 1.205 1.439
0.863 0.3805 -0.9040 0.2153<BR>
1MeOH H3 3
1.174 1.533 0.851 0.7376 -0.5702
1.7130<BR><BR>I changed above conf.gro file as that be consistent with atp
and rtp file.<BR><BR>but when I use grommp -v again with new gro file:
<BR><BR>fatal error:<BR>Atomtype CMET not found<BR><BR>is my manner
true?<BR>any help will highly appreciated about this
problem.<BR><BR><BR></TD></TR></TBODY></TABLE><BR>
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