01 January 1970 2 4K Report

If anyone interested in transition state calculations with both potential energy surfaces and molecular dynamics approaches by means of DFT simulations, please get in touch for further details. Suggesting good projects to be published in ACS or RSC journals will be of target.

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Reformation and Improvement of Higher Education System: Academic Community?

Please friends suggest your opinions on how could you reform the higher education systems (Universities)... Thank you very much and I appreciate it for you all. Best Wishes Aqeel

10 November 2019 1,411 4 View

Does anyone have an information about the big difference in Free energy of reaction between M06-2X and B3LYP?

When I compare B3LYP and M06-2X functional in terms of thermodynamic I see a big difference even more than 25 kcal/mol, Where M06-2X shows lower energy than B3LYP. But, I couldn't see anything...

03 April 2018 2,487 4 View

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When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

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What kind of fluid could I use for a pitfall trap that also does not invalidate molecular testing?

Hi, I want to start testing pitfall trap to obtain ants samples, but I need to conduct molecular analysis on those insects. So, what kind of fluid can I use? Ethanol expires too early and I need...

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Arena simulation - how do i model the following model in ARENA (see description) (new to ARENA)?

Hello, I'm fairly new to ARENA and I have the following problem: I have two queues in which, in each queue, a different order type arrives (both having an arrival rate of exponential 10). Order...

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Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

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How to repeat an operation on an atom selection for multiple times in PyMol?

Hi, I am trying to construct a multi-layer fibril structure from a single layer in PyMol by translating the layer along the fibril axis. For now, I am able to use the Translate command in PyMol...

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