Dear gmx users, I want to study the effect of interface on the crystal growth. I have a problem in fixing the methodology for the simulation system which contains saturated glycine solution and crystal surface. I discussed the methodology as below.
1. Constructed a crystal surface and in the y direction, added saturated solution of glycine (bulk solution is equilibrated using NPT for 5ns before adding to the crystal surface). The system consists of 560 crystlline glycine+80 solute glycine+1455 water 2. Performed the minimization by position restrainting all glycine molecules. 3. Run NPT for 200ps at 100K with position restraint on glycine molecules. 4. Run NPT for 200 ps at 298 K with position restraint on glycine molecules. 5. Followed by NVT (equilibration and production) ensemble for 10ns. The problems are 1. the finel production (NVT) has very high negative pressure say around -1000 bar. 2. the surface is not stable and dissolved into the solution which shouldn't happen. I think I have done some mistake in the shifting of ensembles. I will be grateful to hear your suggetions for fixing the methodology. Thanks for spending your valuable time. With regards, ShankariHariharan
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