<div dir="ltr"><div>Dear gmx users,</div>
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<div>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.</div>
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<div>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</div>
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<div>2. Performed the minimization by position restrainting all glycine molecules.</div>
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<div>3. Run NPT for 200ps at 100K with position restraint on glycine molecules.</div>
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<div>4. Run NPT for 200 ps at 298 K with position restraint on glycine molecules.</div>
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<div>5. Followed by NVT (equilibration and production) ensemble for 10ns.</div>
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<div>The problems are </div>
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<div>1. the finel production (NVT) has very high negative pressure say around -1000 bar. </div>
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<div>2. the surface is not stable and dissolved into the solution which shouldn't happen. </div>
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<div>I think I have done some mistake in the shifting of ensembles. I will be grateful to hear your suggetions for fixing the methodology. </div>
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<div>Thanks for spending your valuable time.</div>
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<div>With regards,</div>
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<div>ShankariHariharan </div>
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