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I am trying to simulate a small molecule with 74 atoms. During energy minimization hydrogen atom of an alcohol group formed a new bond with oxgyen of another alcohol group. hydrogen is making 2 bonds at the same time. I have check the em.gro file and found that these two atoms (hydrogen and new oxygen) come close to each other but not at same position.
If anyone can suggest something, it will be great.
Thanks
Dear @DikshaVats10
In normal MD simulations there is not formation/breaking of bonds, but rather the bond nature is decided by the topology files of your system. I guess what you are seeing is probably the hydrogen bond going so near to another atom that the visualization program you are using is visualising another bond?
yes, may be in visualization it is appearing as a bond due to closeness of two atoms.
if i ignore this visualization and proceed further then after minimizing energy to possible minimum value, nvt run is showing that “atoms are rotating more than 30 degree(segmentation fault, core dumped)”, it means my system is not stable? how to resolve this?
Yes, it means that something is going wrong and your molecule is probably breaking/rotating to not physical conformations. You should check what specific molecule is giving you this error and try to understand why it happens. Likely, it might be a force field problem, or a starting configuration that is geometrically very wrong.