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<div>dear friends,</div>
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<div>sorry, im resending this again...</div>
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<div>we are trying to do an md simulation of 1,2-cyclohexanediol (in water) using OPLSAA as forcefield but the runs always end up with a segmentation fault error. and when the trr files are converted and viewed using VMD, the molecule seems to have exploded, with the oxygens in the alcohol groups joining, and the whole molecule looks totally deformed. could it be because of electrostatics? can anyone suggest a way on how to go about this (without calculating for electrostatic potentials anymore if it is because of the electrostatics).
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<div>thanks</div>
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<div>jeffchua</div>