Dear All,
Could you mind to let me know if it is necessary to strip water from the mdcrd files before extracting snapshot for MM/GBSA calculation? If yes, could you mind to let me know if it is the correct ptraj file to be use?
> trajin xxx.mdcrd
>
> trajout xxx_strip.mdcrd
>
> strip :WAT
Best regards & many thanks in advanced,
Cat
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Received on Fri Aug 21 2009 - 04:11:10 PDT
