I am trying to generate a topology file for a low pH MD simulation.
I renamed the HIS, GLU and ASP residues in the starting PDB file to HIP, GL4, AS4.
For tleap I'm using leaprc.ff99SB
Loading my protein.pdb file I get, for example,
Unknown residue: AS4 number: 5 type: Nonterminal
etc.
Trying to save the topology file, generates FATAL errors of the type
FATAL: Atom .R<AS4 7>.A<N 1> does not have a type.
I checked the mail archive and couldn't find anything that could help me solve this problem.
Your help will be appreciated
Best regards
George
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Received on Thu Jun 14 2012 - 09:00:02 PDT
