Hi Amber-ites,
Hope you can help me solve a tiny problem I am having with a simulation. I
am simulating a bis(N-methylimidazole)- meso-tetraphenyl iron porphyrin in
water. I keep getting shake errors even when i heat the structure slowly
using NMR constraints. Ideally I would like to run a 10 nsec simulation,
but I keep getting the shake error after about 60 psec or so. Any ideas on
something I can try??Any help is appreciated,
Best,
Justine
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Received on Thu Sep 23 2010 - 09:30:05 PDT
