<br clear="all"><br>Dear all,<br><br>I had added RB dihedrals in ffoplsaabon.itp in the following way...<br><br> P O2 O2 O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br> CT OS CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br>
CT_2 CT N C 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br> N CT_2 HC HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br> CT OS P O2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br>
P OS CT CT_2 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br> N CT_2 CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br> CT CT_2 C O 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br>
CT CT_2 N HC 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br> HC CT_2 CT OS 3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ; TPO<br><br>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???<br>
<br>Please reply urgently.<br><br>Thanks in advance<br>sumanth<br><br>