I have a problem - I do not know how to create topology and .gro for nonane. pdb2gmx says that my residue name is not known, and it's right because of course it's not a residue. Anyone know a solution for that kind of problem?
Thanks, i think You solved my problem (or at least led me to further problems :) ). I'll look for .itp for decane which I saw and will modify it.
I wasn't thinkink about FF yet (it's educational purpose).
I'm working on ethanolamine hydration energy simulation and it's really hard to find experimental value. Has anybody ever seen/know it and can help me?
09 October 2013 6,249 3 View
I'm very new to CHARMM parameteris in GROMACS. While reading topology files I saw a "multiplicity" section that gives several different params for the same dihedral angle. I'd like to know what...
07 August 2013 5,127 1 View
With my friends, I am going to write a script for GROMACS to make running simulations automatic. It will take a pdb file as an input and ask some questions. Elese will be done automatically. I...
04 May 2013 1,895 16 View
http://pridb.gdcb.iastate.edu/RPISeq/
01 February 2013 8,172 0 View
I have face this problem anyone help me how to solve this issue ?which is below Fatal error: There are inconsistent shifts over periodic boundaries in a molecule type consisting of 78 atoms. The...
07 August 2024 2,598 1 View
Hi, I know that low molecular weight (MW) molecules generally tend to have higher mobility, while high molecular weight molecules tend to have lower mobility. However, in my experimental...
06 August 2024 1,495 2 View
kindly reply me. Thanking you in advance.
05 August 2024 7,727 4 View
Is it possible to conduct a molecular dynamics simulation to see the effects of a specific carbohydrate on the structure of lipids (e.g., micelle structure)? I am a beginner in this field and plan...
03 August 2024 3,371 3 View
I am using a windows system, what software I should use for hydration shell analysis with molecular dynamics?
02 August 2024 3,143 4 View
Molecular docking software/ websites?
02 August 2024 8,704 7 View
Dear all, I am working on particle deposition in human's & rat's respiratory airways using CFD and I am looking for the 3D CAD file for my simulations (STEP or IGES format). If somone has such...
29 July 2024 1,092 2 View
Dear All Gromacs User I would like to restart MD without using checkpint .cpt files? I heard there is a way for acheiveing this. Any input and sugegstions are most welcome. Thanking You Budheswar
29 July 2024 3,084 8 View
Good day, I am a student trying to work on Autodock for a project regarding Ligand-DNA interaction so i am quite new to molecular docking. i have followed tutorials and did all the steps...
28 July 2024 2,136 4 View
If I want to calculate molecular dynamics (Gromacs), do I first need to optimize the geometry of the molecule? For example, I first draw the molecule in Avogadro, and then what? I guess I can't...
28 July 2024 673 3 View