GROMACS version:
GROMACS modification: Yes/No
Dear All,
As I am starting the MD simulation, I am using in.g96 file which is having below format:
POSITION (Table 1)
1 H2O OICE1 1 0.070467053 0.653037002 3.939837855
1 H2O HICE2 2 -0.006693333 0.698591941 3.984704880
1 H2O HICE3 3 0.135557789 0.724276796 3.936706005
1 H2O MW4 4 0.068842679 0.668755628 3.945454715
But I want to start a new simulation using the final frame from the last simulation, So When I am generating new in.g96 file from trjconv command (using .trr file) it shows the following format:
POSITIONRED (Table 2)
1.977477431 0.166649610 5.087411404
2.019361019 0.147327751 5.003537655
1.948248625 0.081460930 5.119828701
1.979180574 0.152584240 5.080485821
Where, Atom Name, Atom Type and serial number are missing! Only showing x, y z coordinates
Please guide me, How I can generate the same file format, as shown above (Table 1), using the last frame of the .trr file.