How to add control ligand in DS ligandfit?

I would like to perform the docking with Ligandfit Protocol of Discovery studio 2.1. Please let me know the procedure regarding the control ligand input. My current input receptor is 1J8J from...

01 February 2014 861 2 View

How to set up autodock for remote submission?

I would like to set up a server for docking process using autodock or autodock vina. My problem is, I have to create html/php page for submission of my ligand and receptor to carry out the...

10 November 2013 9,427 6 View

Sequence Database

I want to create the sequence database for the DNA/Protein sequences using PHP and mysql bases but could not understand the relational database details. Can anybody suggest how to create how much...

02 March 2012 9,311 9 View

In docking with GOLD

I am trying to run the docking of my drug with the protein. i got the results of the Goldscore near about -1400 i could not understand the result. Please help me to solve following questions 1....

01 February 2012 6,743 2 View

How to display the PDB file in browser using JMOL and HTML or PHP

I have created the database of the pdb structures. My web server is Linux based PHP/MYSQL based But want to display the PDB file in the browser... please let me know the right way or sample code...

01 February 2012 5,919 2 View

How to run the *.pl files on my Capnel based server

I had made on e perl file to learn and run the file on the capnel My perl file is as following #!usr/bin/perl print "Content-type:text/html \n\n"; print "\n"; print "hello vishal first perl...

01 February 2012 6,072 2 View

Autock tutorial

Hello friends,, as per the information available on the websites i am not getting the good idea realted to the autodoc k functionality is there any body with expert in autodock to help me and...

01 February 2012 3,098 3 View

I would like to create the sequence datbase like the NCBI having the Ralational database for the sequence and other details for the same sequence. Ple...

Database type is MySQL/ PHP based. also can be used PERL for the same. Please guide me to make the relational database for the same Thanking you in advance

11 December 2011 1,261 15 View

error in running a model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

error in modelling model in Abaqus

Excessive rotation of nodes in node set ErrNodeExcessRotation-Step1

17 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MGL tools

20 June 2021 0 0 View

fatal error

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

fatal error

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

fatal error

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

fatal error

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

i have some problem with chtMultiRegionSimpleFoam

--> FOAM FATAL ERROR: Maximum number of iterations exceeded From function Foam::scalar Foam::species::thermo::T(Foam::scalar, Foam::scalar, Foam::scalar, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar, Foam::scalar) const, Foam::scalar (Foam::species::thermo::*)(Foam::scalar) const) const [with Thermo = Foam::hConstThermo >; Type = Foam::sensibleEnthalpy; Foam::scalar = double; Foam::species::thermo = Foam::species::thermo >, Foam::sensibleEnthalpy>] in file /home/ubuntu/OpenFOAM/OpenFOAM-4.1/src/thermophysicalModels/specie/lnInclude/thermoI.H at line 66. FOAM aborting #0 Foam::error::printStack(Foam::Ostream&) at ??:? #1 Foam::error::abort() at ??:? #2 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::calculate() at ??:? #3 Foam::heRhoThermo >, Foam::sensibleEnthalpy> > > >::correct() at ??:? #4 ? at ??:? #5 __libc_start_main in "/lib/x86_64-linux-gnu/libc.so.6" #6 ? at ??:?

24 March 2021 0 0 View