Martin Juhás

4 Questions 7 Answers 0 Followers

Questions related from Martin Juhás

What are the reasonable Gaussian accelerated MD EGAMD_BOOST values?

Hi, I have recently experimented with GaMD in Amber18. When using only total potential energy boosting, the EGAMD_BOOST reached approx. 6. However, when I switched to dual boosting, the...

16 October 2022 4,440 0 View

How to use SMD to simulate binding of ligand?

Dear colleagues, I have some experience with MD for studies of drug-target interactions, mainly NAMD and Amber. For quite some time, I wanted to try studying the binding/unbinding process of the...

04 June 2021 8,549 3 View

RHF->UHF instability in chlorbenzene

Hi, I investigated the stability of the wavefunction of Cl-pyridine in Gaussian 16 at (HF/aug-cc-pvtz stable=opt), but the output stated there is RHF->UHF instability. I was under the...

01 January 1970 1,122 2 View

ChEMBL - Negative Percent Effect

Hi, I noticed very peculiar values in ChEMBL database related to type Percent Effect. I am talking e.g. about compound CHEMBL3450662, where the value of Percent Effect ranges (based on target)...

01 January 1970 6,455 5 View