Archana Chavan wrote:
/hello everybody,/
/i am new user to GROMACS,/
/i want to perform simulations on docked protein ligand complex,/
/During the conversion of the PDB file i came to such a problem:
//just before the end of conversion the program pdb2gmx.exe told that my
//PDB file compound is not included into Gromacs residue topology database.
//Directly as it says:
//" Fatal error: Residue ''M_3' not found in residue topology database
"/ (which is docked ligand in the protein)
/Woud you be so glad to tell me how can I resolve this problem? /
chapter 5 in the manual.
looking forward to your help
tahnks in advance.
--
Archana Chavan
MS (Pharm)Pharmacoinformatics
National Institute of Pharmaceutical Education and Research (NIPER)
Mohali-160 062
Punjab, India.
phone:+91-(0)-9888847223
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--
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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