Hi,<br>I am working on memberane peptide simulation under lipid DOPC,i have downloaded the lipid and dopc.itp from the same site,when i run grommp:<br> ]grompp -f em.mdp -c complex.gro -o em.tpr -p complex.top <br>it gives me:<br>
>Fetal error :<br>Atomtype LC3 not found! (this is atomtype of the lipide)<br>This is my complex.top file<br>#include "protein.itp"<br>#include "dopc.itp"<br>#include "lipid.itp"<br>#include "tip3p.itp"<br>
#include "ions.itp"<br>[system]<br>;name<br>protein on sur+relaxed dopc<br>[molecules]<br>;name number <br clear="all"> Protein 1<br>DOPC 128<br>SOL 4086<br>SOD 6<br>CLA 8<br>-------------------------------<br>
this atomtype (LC3) is in the dopc.itp and lipid.itp files but don't find in ffG43a2.rtp and .atp.<br>i'm sure structure file is n't different in terms of the number of atoms , atomnames and the order of them with .itp files.<br>
<br>any help will be hightly appreciated.<br><br>-- <br>Afsaneh Maleki<br>PhD student of physical chemistry<br>Department of chemistry, Isfahan Univ. of Tech.<br>Isfahan 84156-83111, Iran<br>