Hii All;
During calculation of SASA with CPPTRAJ and PTRAj encountered some error
sasa input
trajin md50.mdcrd
molsurf R1 :1-560 out sasa.dat
Execution in cpptraj ~/amber12/bin/cpptraj com_solvated.top sasa.ptrj
Error: reroute(): cusp edge mismatch
Execution in PTRAJ input same.
error :
WARNING in dispatchToken: Token string "surf" not found in tokenlist
WARNING in dispatchToken: Token string "r1" not found in tokenlist
WARNING in dispatchToken: Token string ":1-560" not found in tokenlist
WARNING in dispatchToken: Token string "out" not found in tokenlist
WARNING in dispatchToken: Token string "sasa.dat" not found in tokenlist
md50.mdcrd contains water and counterions.
Help will be highly appreciated.
Best;
S.B
--
Thanks & Regards;
Soumendranath Bhakat
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Fri May 23 2014 - 07:00:02 PDT
