Hello, I have developed a workflow for prepping structures. One problem I have is sometimes it gets hung up on mdrun. Are there any mdrun parameters we can use to kill this process if it runs too long? The parameters we are using should not run over 5 minutes. I have not figured out how to do this with my script, but I guess there may be a way using SIGALRM.
-- Jack http://drugdiscoveryathome.com http://hydrogenathome.org
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