[gmx-users] Incorrect SPC water density using oplsaa force field

[Justin Lemkul]

On 8/21/19 3:18 AM, atb files wrote:
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>              Hello Users,I tried simulating a water box (SPC) at 298 K and 1 bar pressure. I am not getting the correct value for water density. The literature value is 997 kg/^3 whereas I am getting the value of 977 kg/^3I am

SPC does not reproduce the experimental density of water. 977 is correct 
for SPC. Other water models perform better with respect to this 
property. Very few get it exactly correct.

-Justin

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Justin A. Lemkul, Ph.D.
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