...ma 'sto paper quando uscirà???
How can I convert a trajectory file from GROMACS (trr or xtc format) to AMBER (ASCII or NetCDF format)? I have always seen tutorial about the revers procedure, ie from AMBER to GROMACS...
06 July 2014 2,025 4 View
From what I have understood (from the AMBER manual) I have to prepare the topology of every single mutant I want to scan and, subsequently, I have to start an individual run (with the MMPBSA.py...
05 June 2014 3,513 1 View
I am looking for a forcefield in GROMACS which better characterizes the TCDD ligand. In particular I have found that OPLS-AAx seems suitable [J Chem Theory Comput. 2012 Oct...
01 February 2014 4,920 4 View
Since I have MDs produced with GROMACS, are there available any tool for calculating dGs with MM/GBSA method? (and, in the meanwhile, without converting trajectories in AMBER format?)
01 February 2014 7,109 9 View
Does anyone have a "reference manual" of such forcefield? (especially the related top files in GROMACS) e.g. what are the atom types included and what they describe, etc. etc.
31 December 2013 5,485 3 View
I need to create a topology file (.top for GROMACS) of 2,3,7,8-TCDD (dioxin). In particular my topology file will have to be suited for implementing OPLS-AA forcefield, since I know that the...
31 December 2013 1,871 9 View
I am interested in this technique. Beyond the methodological background can you suggest any reference where accelerated MD has been performed with the GROMACS package? In my lab we do not have...
11 December 2013 8,560 1 View
I have to accomplish an homology modeling task in which the reference template does not cover very large loops of the query sequence (20-30 residues). I have not found any reliable alternative...
11 December 2013 8,405 3 View
02 March 2021 932 1 View
I have an issue with APA 7th in-text citation. II have two papers where the first three authors are the same, and the fourth is different. I am using the Mendeley desktop app, and automatically it...
02 March 2021 790 3 View
Dear network, I am looking for the LCA or LCI or at least the energy balances of the non woven fabrics process for my master project, in specific for natural fibers, yet I have found...
02 March 2021 9,662 1 View
If you google this you find a lot of smart guys explaining you how to download 1 year of citations of 1 single paper of yours (or anyone else). I mean 1 year of ALL my papers. or ... ALL years or...
01 March 2021 1,121 9 View
Hi there! I regularly receive suggestion about papers and authors that are totally out of my area. Does anybody know how I can fix this? Thank you!
01 March 2021 9,574 4 View
Could you please recommend some good journal that accept very long revie papers (approximately 6000+ words) in neurosurgery, cancer biology ?
01 March 2021 8,087 3 View
It should be standard journal (Indexed)
01 March 2021 8,379 1 View
There is confusion regarding the submillimeter-wave range. Many papers specify its range from 300GHz but some also consider its range from 100GHz. If I design an antenna on 122ghz what would I...
01 March 2021 516 7 View
I am doing my thesis on the nutrient deprivation on the macroalgae Rhizoclonium sp. I will be analysing the levels over a period of roughly 5 days by HPLC-UV and GC/MS. I will be using seawater as...
28 February 2021 6,477 1 View
I have come up with a method and had written a paper on it. Paper got rejected by a journal stating that there is no theoretical novelty. I am kind of confused on why the novelty that I am able to...
28 February 2021 2,393 8 View
