Dear all, I had added RB dihedrals in ffoplsaabon.itp in the following way...
P O2 O2 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO CT OS CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO CT_2 CT N C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO N CT_2 HC HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO CT OS P O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO P OS CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO N CT_2 CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO CT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO CT CT_2 N HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO HC CT_2 CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO I dunno how to fill the co-efficient values. so i left it as zero. Will there be any problem if i leave those values as such?? or i shud change those values basing on any criteria??? Please reply urgently. Thanks in advance sumanth
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