loadamberparams ligand.frcmod
quit
https://gist.github.com/stefdoerr/e52980d19aa0f2f4e0983489b6422e6c
Here you can find the frcmod file.
===========================================================
On Linux it gives:
[sdoerr.loro building-protein-ligand]$ tleap -f test.in
-I: Adding /shared/sdoerr/Software/anaconda3/bin/../dat/leap/prep to search
path.
-I: Adding /shared/sdoerr/Software/anaconda3/bin/../dat/leap/lib to search
path.
-I: Adding /shared/sdoerr/Software/anaconda3/bin/../dat/leap/parm to search
path.
-I: Adding /shared/sdoerr/Software/anaconda3/bin/../dat/leap/cmd to search
path.
-f: Source test.in.
Welcome to LEaP!
(no leaprc in search path)
Sourcing: ./test.in
Loading parameters: ./benzamidine.frcmod
Reading force field modification type file (frcmod)
Reading title:
remark goes here
Unknown keyword: C.ar-C.ar- in parameter file. Perhaps a format error?
Unknown keyword: C.ar-C.2-N in parameter file. Perhaps a format error?
Unknown keyword: C.2-N.pl3- in parameter file. Perhaps a format error?
Unknown keyword: N.pl3-C.2- in parameter file. Perhaps a format error?
Unknown keyword: H -N.2-H in parameter file. Perhaps a format error?
Quit
============================================================
On OSX El Capitan it gives:
sdoerrs-iMac:tmp2wv3g82n sdoerr$ tleap -f tleap.in
-I: Adding /Users/sdoerr/miniconda3/bin/../dat/leap/prep to search path.
-I: Adding /Users/sdoerr/miniconda3/bin/../dat/leap/lib to search path.
-I: Adding /Users/sdoerr/miniconda3/bin/../dat/leap/parm to search path.
-I: Adding /Users/sdoerr/miniconda3/bin/../dat/leap/cmd to search path.
-f: Source tleap.in.
Welcome to LEaP!
(no leaprc in search path)
Sourcing: ./tleap.in
Loading parameters: ./benzamidine.frcmod
Reading force field modification type file (frcmod)
Reading title:
Benzamidine forcefield params
/Users/sdoerr/miniconda3/bin/tleap: line 19: 1008 Abort trap: 6
$AMBERHOME/teLeap -I$AMBERHOME/../dat/leap/prep
-I$AMBERHOME/../dat/leap/lib -I$AMBERHOME/../dat/leap/parm
-I$AMBERHOME/../dat/leap/cmd $*
And it crashes. Do you know maybe what could cause this?
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Received on Tue Oct 11 2016 - 10:00:03 PDT
