On Sun, Oct 06, 2019, Dawid das wrote:
>
>Now, I have the parameters ready for SYN so I put them into
>the parm99.dat file. Also, I have defined the SYN in my library
>file (all_amino94ildn.lib) together with all the other amino acids.
If you hand-edit a .lib file to add a new residue, and tleap hangs at
that step, it seems likely that you did someting wrong at the editing
step.
>
>It always happens at this stage. I have tried to create a separate
>library for SYN residue and use loadOff but then I get an error message
>saying that atom types for SYN are unknown even though I have defined them.
It would be good to see what this error message actually is (and when it
appears): this is the expected way to add modified residues
....dac
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Received on Mon Oct 07 2019 - 05:30:02 PDT
