I am doing QM/MM for protein, during the process i have encountered with an error which i cound not able to resolve. the error is as follows..
JB= 3 J= 4197 IAn= 1 IBT= 1 Dist= 1.02D+00
I= 4125 IAn= 6 Valence= 5.
JB= 1 J= 4119 IAn= 6 IBT=12 Dist= 1.43D+00
JB= 2 J= 4124 IAn= 7 IBT= 1 Dist= 1.38D+00
JB= 3 J= 4126 IAn= 7 IBT= 2 Dist= 1.29D+00
I= 4210 IAn= 7 Valence= 4.
JB= 1 J= 4039 IAn= 6 IBT=12 Dist= 1.34D+00
JB= 2 J= 4211 IAn= 1 IBT= 1 Dist= 1.01D+00
JB= 3 J= 4212 IAn= 6 IBT= 1 Dist= 1.45D+00
Read MM parameter file:
Define C2 1
Define SS 2
Define OM 3
Wrong or no center in RdPar.
Error termination via Lnk1e in /opt/g09/l101.exe at Fri Jul 31 17:58:20 2015.
Job cpu time: 0 days 0 hours 0 minutes 23.7 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
i have given undefined parameters and run it. finally ended up with this error...