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Thank all the developers for improving this calculator. Glad to see this is growing and being more powerful.
Just installed the version 3.0 and I was wondering if it supports dynamic polarizabilit…
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本課題では、WURCSに関する質問について、一問一答形式で回答していく。
まずは、2016年12月のPhylからの質問について回答する。
This issue summarize Q&As about WURCS.
At first, questions from Phyl at December 2016 will be posted.
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Hi,
I'm in search of force-field parameters for methyl modification of ARG (attached screenshot for your reference).
Screenshot :
(https://github.com/Acellera/htmd/assets/29959559/9edca9ad-6a46-4b…
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Dear Support Team,
I have successfully located and downloaded the amber force fields for 5-methyl cytosine (5MC) for RNA from the following database:
Amber Manchester Nucleic Acids :
http://ambe…
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I generated the LIG.rtf file and LIg.prm files for ligand using charmm-gui (https://charmm-gui.org/?doc=input/ligandrm).
I encounter the following errors while System building for RNA-ligand.
``…
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As discussed on SMARTY, we need to build in handling of off-center charges (https://github.com/open-forcefield-group/smarty/issues/132 ) . As I understand it, we are waiting on some changes to be made…
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Using version 0.10.6:
```
(openff-dev) [smirnoff-plugins] pytest smirnoff_plugins 8:51:34 ☁ fix-ci ☀
=============================================== test s…
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Good morning,
I'm trying to use PROPKA3.4 to obtain an estimation of the pKa of an aspartate residue inside a mutant of a small bacterial protein.
My mutant protein includes one Zn2+ ion with a comp…
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It appears that ARC_3_1_Additions.html is not actually present on RTD (and the link to it on the release actually points to ARC_3_0_Introduction.html).
Would it be possible to add a short paragraph…
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Hai,
I am getting this error
/home/dextro/amber/amber20_src/bin/teLeap: Warning!
The unperturbed charge of the unit (-1.000000) is not zero.
FATAL: Atom .R.A does not have a type.
FATAL: Atom…