Hello dear gmx-users!<br><br>When calculated forces in gromacs to produce pmf, we have the net force in output. For example:<br>...<br>#<br># Giving Russians Opium May Alter Current Situation<br>#<br>@ title "Pull force"<br>
@ xaxis label "Time (ps)"<br>@ yaxis label "Force (kJ/mol/nm)"<br>@TYPE xy<br>0.000000 1017490.761270<br>0.002000 -253098.034916<br>0.004000 -43856.400160<br>
0.006000 48980.619113<br>0.008000 52103.053067<br>0.010000 33788.090031<br>0.012000 19096.388350<br>0.014000 14094.738810<br>0.016000 14027.621966<br>
0.018000 15162.993741<br>0.020000 14136.978177<br>... etc.<br><br>What sould I do to get the net force of protein-solvent interactions or protein-protein interactions or solvent-solvent interactions instead and get output .xvg file in the form like this:<br>
<br>time Force(type1) Force(type2) Force(type3)<br><br>t1 f1 f1 f1<br>t2 f2 f2 f2<br>t3 f3 f3 f3<br>
... ... ... ...<br>etc.<br><br>Thank you for attention and I hope you will help me!<br>