Andrey А. Buglak

8 Questions 5 Answers 0 Followers

Questions related from Andrey А. Buglak

De Gruyter reference style, where I can get it?

I am currently preparing a manuscript for Nanotehnology Reviews. Dear sirs, please tell me where I can download De Gruyter reference style for Mendeley? Best regards, Andrey

14 October 2023 6,159 1 View

How can I fix STEOM-CCSD in Orca 5?

I am calculating a transition metal complex, a doublet. There is some problem with RMP2. Dear sirs, please help me to fix it. I attach input and output to this message.

11 June 2023 8,592 0 View

How to turn off unnecessary calculations for the free radical in Gaussian 16?

I run geometry optimization and Hessian calculations for free radicals using Gaussian v. 16. However, these calculations are way too exhaustive: they took about 30-40 hours (Bip_cat-rad.log in the...

06 October 2020 1,415 5 View

How to replce nucleotide in PyMol 2.3?

I need to build a combination of two oligonucleotides which are complementary to each other through cytosine-cytosine base pairs. So I need to replace guanine with cytosine. 1. I load a PDB file....

22 April 2020 8,290 4 View

How to enable E-Dragon of vcclab?

I used to exploitate E-Dragon online tools in my QSAR research years ago. http://www.vcclab.org/lab/edragon/ But now it doesn't work. 1. Probably the problem is with Java. I enabled Javascript...

27 January 2020 8,372 1 View

How to calculate Leave-One-Out cross-validation coefficient q2 for a QSAR model using scikit-learn?

I have a training set consisting of 21 compounds. Here is a short code to calculate LOO q2: from sklearn import linear_model lm = linear_model.LinearRegression() from sklearn.model_selection...

01 January 1970 1,036 2 View

Problem with ADC(2) in Orca 5

I have a problem running ADC2 excitation spectrum in Orca 5.0.3. The job finishes successfully, but the output contains no uv-vis spectrum. I use a typical input like ! KDIIS NOSOSCF ADC2 def2-SVP...

01 January 1970 4,443 1 View

A problem with generating a topology file in Amber

I am trying to run MD calculations with an RNA aptamer in Amber. The first step (detachement of hydrogens) occurs fine: pdb4amber -y -i 7kd1.pdb -o apt-nh.pdb However, this command gives the...

01 January 1970 3,455 1 View