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hi,
I brought this from pytraj: https://github.com/Amber-MD/pytraj/issues/1467
> It is not entirely clear from the documentation that `rmsd()` and `symmrmsd()` need the atoms in the same order …
hainm updated
5 years ago
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I'm annotating a paper with @CuzickA
Alayne selected
GO:0085005 interaction with host via secreted substance released from invasive hyphae
GO:0044046 interaction with host via substance…
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### Observed Behaviour ###
On the [target profile page for VCP](https://www.targetvalidation.org/target/ENSG00000165280?view=sec:tractability), the tractability heat map shows that the target hits …
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Hi,
Make works for a while, then fails on my 64bit Fedora 28 machine with the following output:
...
gcc -Wall -Wextra -Wwrite-strings -Wstrict-prototypes -DM_OS_LINUX -DMNO_MEM_DEBUG -O2 -g -pg…
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As you know, we're attempting to compare the performance of different restraint schemes in Yank. While running Yank to calculate binding free energy of a CB7 host/guest system in 3 different restraint…
renm1 updated
5 years ago
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Hi, i tried installing rgt-TDF tool with python2 and python3. With pip and compiling from the source, but whatever i do i get the following error:
```
Traceback (most recent call last):
File "…
ghost updated
5 years ago
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When building models into electron density maps it is common practice to leave out atoms for which there is no visible density. Truncated amino acid sidechains are the most common example (arguments f…
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While editing the wiki I had notice this compound was on the DCNYS list:
![chase difluorobenzamide](https://user-images.githubusercontent.com/3164942/43220032-eb9b42a0-9016-11e8-819c-a90336280926.p…
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I think the cat_screen command line script can be improved.
The current cat_screen script cannot take into number but not name of substituent, for example:
If you do cat_screen ts1.xyz -l Ph=Me I…
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Hi There, I was trying to run Absolute Binding Affinity Calculation on toluene bonded to lysozyme. Unfortunately, I’m having problems selecting the Boresch restraints (I tried Boresch and BoreschPerio…