Hi users
I want to calculate RMSd for my md simulation run on K+ in water (8740
molecules). But the ptraj/rdparm showing error in k+.prmtop file and giving
the output which has error in the last line the last line (ERROR in
readParm: ...failed to find ANGLES_INC_HYDROGEN) . I am currently working
with amber 7 .. I have tried to make the topology file in AMBER6 also but
it is giving same error. The output of readParm is follows:
Read in control variables
Read in atom names...
Read in charges...
Read in masses...
Read in IAC (atoms involved in L-J)...
Read in NUMEX (index to excl atom list)...
Read in NNO (index for nonbond of .type)...
Read in residue labels...
K+ WAT WAT WAT WAT WAT WAT WAT WAT WAT
WAT WAT WAT WAT WAT WAT WAT WAT WAT WAT
...
WAT
Read in the residue to atom pointer list...
Read in bond parameters RK and REQ...
Read in angle parameters TK and TEQ...
Read in dihedral parameters PK, PN and PHASE...
Read in SOLTY...
Read in L-J parameters CN1 and CN2...
Read in info for bonds w/ hydrogen...
Read in info for bonds w/out hydrogen...
ERROR in readParm: ...failed to find ANGLES_INC_HYDROGEN
Help is solution is known
thanks
rajeev
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Received on Tue May 17 2005 - 21:53:00 PDT
