No title

08 September 2017 8,800 2 View

How do you interpret enrichment factor in virtual screening studies?

05 June 2017 5,746 3 View

Is it possible to separate scoring and ranking in Glide?

Dear colleagues, I have read the Glide user guide (https://isp.ncifcrf.gov/files/isp/uploads/2010/07/gli55_user_manual.pdf) but I am a little bit confused. Is it possible to just calculate the...

04 May 2017 8,182 5 View

How do you interpret the solvent-accessible surface area (SASA) score?

I am trying to calculate SASA scoring function using dock 6.7. However, I am confused about the interpretation of the score. I have obtained: SA_Descriptor Score: 14.15 How could I interpret it?...

04 May 2017 7,457 4 View

Is there a way to work with a database instead of working with separate files in Autodock?

03 April 2017 8,552 4 View

Where could I find the pairwise GB grids and the SA grids to do the calculation of the Zou GB/SA scoring function?

I am starting in the molecular docking field. I would like to have some help about this question. I have generated the grid.cnt, grid.ngr, grid.bmp files but I dont know where can I find or how...

01 February 2017 8,497 2 View

How to create a new atom type in Dock6?

Hello :) I have obtained this error during amber file preparation: FATAL: Atom .R.A does not have a type.FATAL: Atom .R.A does not have a...

01 February 2017 1,458 2 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

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View