Mina Madah wrote:
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.
This bug was fixed over a month ago. Please upgrade to version 4.5.3.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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