Molecular Dynamics of Arsenic ligand with protein?

Dear all, i am working on analysis of protein-ligand interaction by molecular dynamics. My ligand of interest is disodium arsenate, to run MD with this ligand i need its .itp file but not able to...

09 October 2017 9,114 2 View

Problem in adding other molecule in system for molecular dynamics

Hello all, i am working on a protein complex. For a certain analysis, i am trying to add ethylene molecule in system (Protein + water), to check the variation in system. I have inserted 10...

06 July 2017 8,630 4 View

Gromacs error while mdrun

Hello all, i am working on a protein complex. I have opted simulation analysis for some specific analysis of my complex. For which i have generated a system for complex in water having 10...

05 June 2017 6,333 0 View

How to define option in g_rms in PBS file

Hello everyone, i am working on gromacs tool (V 4.6.5). Server, in which we work, accepts PBS for job runs. I have prepared my .tpr file on local machine and performed the mdun on server. As my...

04 May 2017 8,569 12 View

I am working on DNA-protein complex MD in gromacs, how ever stuck on a step where in grompp step getting 'Fatal error: No such moleculetype DNA' ?

I am interested in DNA-protein MD. I have a custom made structure of a DNA motif, i have edited it (from ATGC to DA, DT, DG, DC) for gromacs and generated topology using amber99sb-ildn.ff. After...

01 February 2017 1,826 5 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