Hi,
I am running fep calculatons in gromacs but the dhdl.xvg is coming like this:
@ s0 legend “Total Energy (kJ/mol)”
@ s1 legend “dH/d\xl\f{} coul-lambda = 0.1000”
@ s2 legend “dH/d\xl\f{} bonded-lambda = 1.0000”
@ s3 legend “\xD\f{}H \xl\f{} to (0.0000, 1.0000)”
@ s4 legend “\xD\f{}H \xl\f{} to (0.1000, 1.0000)”
@ s5 legend “\xD\f{}H \xl\f{} to (0.2000, 1.0000)”
@ s6 legend “\xD\f{}H \xl\f{} to (0.3000, 1.0000)”
@ s7 legend “\xD\f{}H \xl\f{} to (0.4000, 1.0000)”
@ s8 legend “\xD\f{}H \xl\f{} to (0.5000, 1.0000)”
@ s9 legend “\xD\f{}H \xl\f{} to (0.6000, 1.0000)”
@ s10 legend “\xD\f{}H \xl\f{} to (0.7000, 1.0000)”
@ s11 legend “\xD\f{}H \xl\f{} to (0.8000, 1.0000)”
@ s12 legend “\xD\f{}H \xl\f{} to (0.9000, 1.0000)”
@ s13 legend “\xD\f{}H \xl\f{} to (1.0000, 1.0000)”
@ s14 legend “pV (kJ/mol)”
0.0000 -1155233.8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.139687
0.4000 -1155191.5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.251175
0.8000 -1155105.9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.239468
1.2000 -1155814.8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.328480
1.6000 -1156647.4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.254784
2.0000 -1157446.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.137573
2.4000 -1157416.8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.071644
2.8000 -1157219.6 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.175213
3.2000 -1156327.8 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.329620
3.6000 -1155670.5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.336185
4.0000 -1155006.0 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.270138
4.4000 -1154302.4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.319775
4.8000 -1154110.9 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 61.360397
any idea what I am doing wrong here?
Thank you