I want to calculate binding energy. So I want to install APBS in centos. I have cmake. Please help me out if anybody know how to install APBS step by step in CentOS?
Dear All, I want to compute the number of water molecules and their retention period within five angstrom of two catalytci residues belonging to two different chains of a lipid bilayer...
07 August 2019 3,049 14 View
Dear All, Hi..I am doing analysis of Helix properties using gmx helix program of GROMACS 2018.2 installed in a workstation with CentOS. I have created an index fro my TM and then while I use gmx...
08 September 2018 9,661 0 View
Dear All, Hi, I have trajectory file of 500 ns of membrane proteins. Though the file is large enough, I have a problem while I use trjconv option it shows the following error... Program: gmx...
07 August 2018 3,408 6 View
Hi, I am doing an MD simulation of a protein-ligand complex using GROMACS 2018.2. I want restrain my ligand for that I need to generate a position restraint topology for it. I need a shell script...
06 July 2018 9,844 0 View
Hello Everyone, I am trying to run very large systems (membrane protein systems) for longer period of times (say=500 ns). Due to very strict wall time constraint the running MD systems may be...
05 June 2018 8,125 4 View
I have predicted certain group of epitopes. Now I want assess the allegenecity of these predicted epitopes. Dose anybody has any idea which is best tool for allergen prediction... Thanking...
06 July 2015 4,710 2 View
11 December 2014 8,890 10 View
Please let me know how to retrieve exact GEO data of plants and infected microbes for comparative analysis of microarray data.
11 December 2013 3,130 1 View
I have the transcript contigs of both the samples generated from SOLid4.0. If anybody ahs an idea how to find the up-regulated and down-regulated transcripts (which are .fasta format) using any...
08 September 2013 9,470 3 View
Step by step Installation of DSSP for GROMACS in CENTOS.
03 April 2013 6,133 4 View
Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1
17 August 2021 0 0 View
How to calculate the RMSD values for a MD simulation using MOE?
07 August 2021 0 0 View
20 June 2021 0 0 View
When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.
16 June 2021 0 0 View
effect of double bond on the flexibility of polymers
07 April 2021 0 0 View