Hello dear gmx-users!<br><br>So, I run md and got all files md.cpt, .trr, .gro, mdf.xvg,... etc.<br>then I did: grompp_d -f sp.mdp -c md.gro -n index.ndx -p topol.top -o sp.tpr<br>where sp.mdp differ from md.mdp in one line: energygrps = Protein SOL (in md.mdp: energygrps = System)<br>
after that I did: mdrun_d -s sp.tpr -pf spf -rerun md.trr<br>and got file spf.xvg, but there was no forces:<br><br>@ title "Pull force"<div class="im"><br>@ xaxis label "Time (ps)"<br>@ yaxis label "Force (kJ/mol/nm)"<br>
@TYPE xy<br></div>0.000000 0.000000<br>20.000000 0.000000<br>40.000000 0.000000<br>60.000000 0.000000<br>80.000000 0.000000<br>100.000000 0.000000<br>
120.000000 0.000000<br>140.000000 0.000000<br>160.000000 0.000000<br>180.000000 0.000000<br>200.000000 0.000000<br><br>Also while reading frame I had a warning:<br>
<br> WARNING: Some frames do not contain velocities.<br> Ekin, temperature and pressure are incorrect,<br> the virial will be incorrect when constraints are present.<br><br>But I have no idea how to fix this.<br>
<br>Help me, please.<br><br>Sincerely.<br>Petr.