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Hi Everyone, I got a serious problem while doing nvt run of a plasma membrane in water. NVT run shows the following error: Fatal error: 3 particles communicated to PME rank 1 are more than 2/3...
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Dear users, I have a system of protein in solution and I want to make an index file of water molecules present within 5 A of the protein. As simulations go on, the water number as well as the...
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Hi, I am doing NBO calculation for nanoparticle phosphate interaction. In phosphate group one of the oxygen forms double bond with phosphorus. For this P=O bond, I got three bonding orbitals (BD -...
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I have seen many literature on MD simulation of ZnO that they have used only lennard-jones or Buckingham potential but not taken any bonded interaction. Could you please explain how the bonded...
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Hello all, I calculated raman frequency of an organic molecule using gaussian program. There comes a lot of frequency and I am confused that if I have to consider all frequencies or I can exclude...
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