Dear all, When optimise the nonbonded interactions, some of them don't converge, like shown in the picture. The system is a bulk system and has no crystal. I have tried several solutions: 1. change the scale factor (1.0, 0.7, 0.5); 2. change the initial guess by using high temperature (default 458 K, high T=600 K) in the setting.xml (nonbonded.xml as attached); 3. the order of optimisation. All of them have the same results. How can I solve this problem? Best regards, Zidan
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nonbonded.xml
Description: XML document
hexamer_cg.xml
Description: XML document
grompp.mdp
Description: Binary data
