¿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: [email protected]
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.
--------------------------------------------------------------------------------
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
