Re: [ccp4bb] MD program suitable to compute trajectories of a very small molecule in a protein

2020-01-23 Thread Amit Singh
Dear Fred, Please follow the instructions below to install Gromacs on your CentOS system without any other prerequisite. https://centos.pkgs.org/7/epel-x86_64/gromacs-2018.8-1.el7.x86_64.rpm.html On Thu, 23 Jan, 2020, 4:51 pm Tanner, John J., wrote: > Fred, > > You might want to review the li

Re: [ccp4bb] Apple Mac M1 chip machines and compatibility with structural biology software?

2021-01-23 Thread Amit Singh
Dear Prof Jon, I haven't faced any problems while installing and using a couple of them like CCP4 (including coot), pymol and Xquartz. On Sat, 23 Jan, 2021, 4:27 pm Jon Sayers, wrote: > Dear All, > Slightly off-topic. The new Apple M1 chip machines have been out for a > while. Is anyone using

Re: [ccp4bb] Space error while run NAMD simulation on DGX2

2021-02-02 Thread Amit Singh
a sample image of the error below. > Attachments area > > > -- > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > -- with regards Amit Singh ###

[ccp4bb] Charge transfer complexes

2022-05-13 Thread Amit Singh
ereas the same charges would not? What do you think? Which among these two pairs would relatively favor the formation of the charge-transfer complex. Mol A and Mol B ORMol C and Mol D Looking forward to understanding this, through your thoughts. -- with regards Amit