&cntrl
   
# simulation
imin = 0,                 
nstlim = 5000000,          #10ns
irest = 1,                
ntx = 5,                  
ntxo = 1,                 
dt = 0.002,               
ntb = 2,                  
ntr = 1,                  
restraint_wt = 10,        
restraintmask = ':RTV@C12,C13', 

# thermostate
ntt = 3,                  
temp0 = 300,            
gamma_ln = 5.0,           
ig = -1,                  

# barostate
ntp = 1,                  
barostat = 2,           
mcbarint = 100,           
pres0 = 1.01325,         
taup = 2.0,              

# output
ioutfm = 1,             
iwrap = 0,              
ntwe = 10000,            
ntwx = 10000,             
ntpr = 1000,              
ntwr = 10000,            

# alchemical free energy
cut = 10.0
ntc = 2,                  
ntf = 1,                 
noshakemask = ':1',     
icfe = 1,                 
ifsc = 1,                
gti_add_sc = 2,           
clambda = %L1%,          
ifmbar = 1,              
bar_intervall = 1,
mbar_states = %L2%,       
mbar_lambda = %L3%,       
timask1 = ':1',          
timask2 = '',             
scmask1 = ':1',           
scmask2 = '',            

vlimit = 20
 /
 &ewald
 /