Dear Sir, I want to minimize an average structure obtained from a simulation, by conjugate gradient method.. As this method is more efficient than steepest descent I am trying with this method. The minimization has gone smoothly with steepest descent and lbfgs, but it failed while using conjugate gradient giving the following error message. processing coordinates... double-checking input for internal consistency... ERROR: can not do Conjugate Gradients with constraints (8901) ------------------------------------------------------- Program grompp, VERSION 3.3.1 Source code file: grompp.c, line: 1109
Fatal error: There were 1 error(s) processing your input I used Dflexible water model and there was no constraints in my mdp file. My question is
1) Which method is better to minimize an average structure? 2) What is happening here, I can not detect the error. Please help. Regards Sangeeta |
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