I am setting up a lipid-peptide simulation and while minimization it is reporting SHAKE error as follows:
** ERROR IN SHAKEA ** DEVIATION IN SHAKE TOO LARGE
NITER= 3 LL= 183 I= 782 J= 783
TOLER= 1.2343210000 DIFF= -211.4614181382 RRPR= -8.2096889862
X(I) 9.8128560895 -1.1058826373 -0.9471258844
XREF(I) 8.1593295624 -4.6913517723 5.0317493364
X(J) 11.8683465906 5.8515808150 -13.5987819123
XREF(J) 7.3042196773 -5.3893487398 5.1578775164
when I view this particular atom at number 782 (which is a lipid molecule in the top layer near the peptide) some of the bonds appear to have broken as a result of which I am getting this error!
Kindly suggest me what should I do, I have tried various ways of setting up the system but all of them result in many such errors!!
eagerly waiting for the charmerz reply,