Hi, my understanding is that the TEBEG and TEEND tag regulate the temperatures of a run for conventional ab-initio MD (IBRION = 0). Do these tags also apply for the damped-MD run (IBRION=3)?
I have a gromacs system of C60 fullerene particles dispersed in PMMA chains. The potential energy of the system turns out to be positive. Is this normal? (I did test both the components separately...
11 December 2019 1,315 4 View
I am trying to calculate interactive force between two metal atoms and was wondering if there's any way VASP may be used to calculate vdW forces using higher order techniques such as RPA.
04 May 2017 8,199 3 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
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.
16 June 2021 0 0 View
Beginner level books. High level books. Analytical Number Theory. Algebraic Number Theory. Combinatorical Number Theory. Books about partitions. Books about primes.
03 March 2021 7,174 5 View
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...
03 March 2021 5,978 5 View
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...
02 March 2021 2,431 3 View
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...
02 March 2021 4,910 3 View