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## Overview
Although Series 4 is the current _de facto_ series of interest, there seem to be some open questions regarding series 3 (S3). For example, it is still unknown which target is hit by se…
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I'm concerned that timescales for adequate sampling of ligand motions in the non-interacting state may be sufficiently slow to cause unanticipated problems, and would like to discuss and find out how …
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getting error while doing a conformational analysis of 97 atom molecule in crest with gfn2-xtb
this is the error what i got in crest.out file
xTB Geometry Optimization
-------------------------
…
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I'm discussing with @bas-rustenburg (the student heading up the constant-pH work) what setting up a constant-pH simulation should look like to the OpenMM user using the `app` layer. We'd like your in…
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## Update 25/7/18: Second run data has been received - [link](https://github.com/OpenSourceMalaria/Series4/issues/56)
OSM group in Sydney decided that there is no better way to celebrate Malaria da…
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Hi all,
I am running a standard conformational analysis on butane-1,4-diol. I get this segmentation fault error
```
========================================
| Structure Crossing (G…
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e.g. the query
```SPARQL
SELECT DISTINCT ?item ?itemLabel ?_PubMed_ID
WHERE
{
?item wdt:P31 wd:Q13442814 ;
rdfs:label ?itemLabel .
OPTIONAL { ?item wdt:P698 ?_PubMed_ID. }
FIL…
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It is easy to get system divergence when performing molecular dynamics simulation using the dynamic function of Tinker-HP version 1.2.
When performing molecular dynamics simulation, there are often a…
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In the next week or so we need to decide on OSM's synthetic targets for the next few months.
Blog post here (http://malaria.ourexperiment.org/uri/7fe) provides a summary of some of the data and some s…
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When trying to read this file (and other similar ones), I get:
```julia
julia> read("vmd.pdb", BioStructures.PDB)
ERROR: Two copies of the same atom have the same alternative location ID. Existin…