Dear Sir/Madam,
I am trying to calculate the free energy with entropy using MM/GBSA approach.
Could anyone point out why the following energy.in file lead to following error message? How to solve it?
####################### input file after running snapshot ########################.GENERALPREFIX snapshotPATH ./#COMPLEX 1RECEPTOR 1LIGAND 1#COMPT ./complex.prmtopRECPT ./receptor.prmtopLIGPT ./ligand.prmtopGC 0AS 0DC 1#MM 1GB 1PB 0MS 1#NM 1.MMDIELC 1.0.GBIGB 2GBSA 1SALTCON 0.00EXTDIEL 80.0INTDIEL 1.0SURFTEN 0.0072SURFOFF 0.00#SURFTEN 0.0072SURFOFF 0.00.MSPROBE 0.0.NMDIELC 4MAXCYC 1000DRMS 0.1.PROGRAMS
####################### Error Message ########################
Param PROC does not existFor details see: http://ambermd.org/Questions/mm_pbsa.html#testpar_param_not_existent
Best regards,Catherine
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Received on Mon Oct 29 2012 - 23:00:03 PDT
