In the molecular simulation in the Dmol3 program, some of the reaction paths have two-step intermediates. How can we recognize these situation ?
if you have two negative frequencies you must choose the one that seems correct et run a TS optimization c est ca qui te Donne le vrai path
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07 August 2024 6,066 0 View
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
for eg. transition shock scale
01 August 2024 5,998 0 View
Can we patent a process flow diagram developed using a process simulator but no actual cases is carried out? For example consider a process for certain product manufacture where a new process flow...
31 July 2024 781 1 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
Are students in the MBA program in Fisheries Enterprises Management eligible to work in the aquaculture industry abroad? Could you explain the foreign countries interested in recruiting...
28 July 2024 8,378 2 View