<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">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></table><br>