How can I do MMPBSA analysis on Gromacs trajectory using the MMPBSA tool of amber software packge?
have look to this tools:
http://www.plosone.org/article/info%3Adoi%2F10.1371%2Fjournal.pone.0046902
The analysis can now be performed in gromacs itself..
g_mmpbsa was useful in my case. pls refer to this link:
http://rashmikumari.github.io/g_mmpbsa/Download-and-Installation.html
HTH
In addition, please have look to our new tool GMXPBSA:
http://www.sciencedirect.com/science/article/pii/S0010465514002240
we have also a mailing list: https://groups.google.com/d/forum/gmxpbsa and the tool can be downloaded here http://gdriv.es/gmxpbsa too
Best
is g_mmbbsa run in ubuntu??
yes g_mmpbsa runi n ubuntu!
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
Hi, I am using GROMACS 5.1.4 to simulate water in contact with a surface. I am only interested to calculate some properties of water near the surface. Let's say at a distance of x nm from the...
03 March 2021 9,989 2 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