Dear developers,
I've just found a format issue in the recently incorporated libraries for modified amino acids "mod_amino.lib" and "mod_amino19.lib".
A blank space before the carrier returns at line 773 is causing LEAP to hang while sourcing cmd files "leaprc.protein.ff14SB_modAA" or "leaprc.protein.ff19SB_modAA" (see related thread: [http://archive.ambermd.org/201910/0094.html])...
You can find the issue by executing the following command:
grep -nE "\ $" mod_amino*.lib | cat -A
mod_amino19.lib:773: "CA" "XC" 0 1 131072 3 6 -0.042993 $
mod_amino.lib:773: "CA" "CX" 0 1 131072 3 6 -0.042993 $
Best,
Matias Machado
------------------------------------
PhD.
Researcher at Biomolecular Simulations Lab.
Institut Pasteur de Montevideo | Uruguay
[
http://pasteur.uy/en/labs/biomolecular-simulations-laboratory]
[
http://www.sirahff.com]
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Received on Wed May 20 2020 - 10:30:03 PDT
