#GENERAL

root   ponatinib

multitrj   n
root_multitrj

run   1                               

RecoverJobs   y                               

Cpath   /usr/bin
Apath   /usr/bin
Gpath   /home/proteininstitiute/gmx2020.4/build/bin


#FFIELD

use_topology   n       
itp_receptor   md.itp
itp_ligand   UNK.itp
use_nonstd_ff   n                               
ffield   1

#GROMACS VARIABLE

complex	  complex
receptor   rec
ligand   lig

skip   1                               
min   n                              

double_p   n                               


#APBS VARIABLE

coulomb   coul                    

linearized   n                               
precF   1                               
temp   310
bcfl   sdh                            
pdie   2                              


#QUEQUE VARIABLE
	
cluster   n                             
Q   ...                                     

mnp   1                            

#OUTPUT VARIABLE
pdf   n