Hi,
I have a protein pdb file with ACE as N-cap and I am trying to use pdb2gmx (
within gromacs 4.5.4 ) to generate a topology file using opls/AA . the ACE is
present in opls aminoacids.rtp files. But, on issuing the pdb2gmx command, I
get following error message:
Program pdb2gmx_44, VERSION 4.5.4
Source code file: pdb2top.c, line: 1070
Fatal error:
atom N not found in buiding block 1ACE while combining tdb and rtp
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
I wonder how I can make sure that ACE can be used as N-terminus.
Sanku
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