without password: ssh-keygen [WITHOUT entering any passphrase] ssh-copy-id user@remote-host (example: ssh-copy-id altair) nohup rsync...

Here are the quick commands, you need to make sure right python version: also note that rdkit need separate conda environment,...

ligand output poses of the autodock can be converted into the pdb by the following bash code (available at dlg2pdb/dlg2pdb.sh at master ·...

Switch Display Manager in Ubuntu 20.04 - TechPiezo

How to Install Nvidia Drivers on Ubuntu 20.04 | Linuxize How to Install Nvidia Drivers on Ubuntu 20.04 | Linuxize

How can I find out how much space my home directory is occupying? | Paul G. Allen School of Computer Science & Engineering...

FOR THE GPU CARD, if available nvidia-smi lshw -c memory sudo lshw -c memory free -g cat /proc/cpuinfo FOR MEMORY DETAILS/STICKWISE sudo...

MD have three different stages, minimisation, equilibrium and production run, and it all depend on the user what he want from these MD...

https://youtu.be/peMLSFIuUaUhttps://youtu.be/peMLSFIuUaU

To extend simulation to 50ns more, just run these two commands gmx convert-tpr -s md_0_1.tpr -extend 50000 -o md_1_2.tpr gmx mdrun...

https://www.vultr.com/docs/how-to-install-apache-tomcat-8-on-centos-7 **for checking the running java file netstat -pant | grep "8080"...

Antechamber $AMBERHOME/exe/antechamber -i *.pdb -fi pdb -o *.mol2 -fo mol2 -c bcc -s 2 $AMBERHOME/exe/parmchk -i sustiva.mol2 -f mol2 -o...

prime gbsa from trajectory #$SCHRODINGER/run python /opt/schrodinger2018-1/mmshare-v4.1/python/common/thermal_mmgbsa.py...

select hydrophilics,(resn arg+lys+his+glu+asp+asn+gln+thr+ser+cys) show sticks, (hydrophilics and !name c+n+o) color green,hydrophilics...

MOE (for duplicates) db_nb_mols_incommon [dbv_KeyList[], 'MatrixOut.txt'] MOE (for similarity) 85% Similarity in database...

#################g_mmpbsa##################################################### ../../../g_mmpbsa/bin/g_mmpbsa -f...

############TO CHECK THE TRJ############################## gmx_mpi check -f md_0_1.xtc ##################################################...

#!/bin/bash -l #$ -S /bin/bash #$ -cwd ##Move to current working directory #$ -V ## Running array job over all files in the models...

copy all .itp and .mdp files to one folder. You can extract last 5-2 ns frames in .xtc file (via following commands) and ran the...

In gaussian16, they have automate the binding energy calculations, you just need to run single point calculation with counterpoise...