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## Reason
Users may need to compute saturation temperature or pressure from pressure and temperature, respectively. This is useful for a number of reasons, such as the following:
- computing initial…
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Hi Dr. Eric,
I have an application to determine liquid Ethane density with good accuracy using an EOS.
The composition of the ethane stream is normally, for example:
Mix* = 99.235 Ethane, 0.51 M…
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Dear Authors,
I am currently attempting some trailblazing calculations using YANK for a screen of some drug fragments against the SARS-CoV-2 main protease. The repo is [here](https://github.com/mjw…
mjw99 updated
4 years ago
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Dear all,
Recently, I calculated the PMF (potential of mean force) by pyMBAR software.
Here, pymbar-2.0beta version is used by us.
When I deal with 493,000 data points (493 windows * 1000 data po…
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``` python
%% Set Up - Call RefProp in MatLAB
% Refprop MatLAB setup instruction web: https://github.com/usnistgov/REFPROP-wrappers/tree/master/wrappers/MATLAB
RP = py.ctREFPROP.ctREFPROP.REFPROPFu…
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**Reported by choeger on 2 Jan 2012 12:43 UTC**
The specification seems to be unclear about which redeclarations count as "A redeclare construct as an element".
```
model Bar
replaceable model A…
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To test my understanding of pymbar, I was first applying it to the 1-D REUS NAMD tutorial (https://www.ks.uiuc.edu/Training/Tutorials/science/umbrella/REUS-1D.pdf) in place of WHAM to ensure I could r…
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After an FEP run I am trying to obtain the MBAR and TI values but the following error keeps occurring (I am using python 3.7 and openmm 7.3.1):
Traceback (most recent call last):
File "/home/lau…
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Some functions to retrieve constant properties such as critical points have some redundancies. For example:
* The Tc method has "SURF" in the IgnoreMethods. But the SURF method is not actually useful…