hiI want to simulate a box of methyldiethanol amine and see the actual density . I set 100 amine molecules in a cubic box 4×4×4 (nm^3)I first used energy minimization for 400ps . then I used npt for 2ns. I saw a lot fluctuation in pressure .pressure is 1bar.I used Rahman ....barostat. is my procedure correct? what is the suitable fluctuation around pressure?what is the number of compressibility isotherm of MDEA? Sent from Yahoo Mail on Android -- Gromacs Users mailing list
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