Dear All<br>I did the Enzyme/drug tutorial and generated complex.gro and complex.top files as was said.<br>Now I want to measure the distance between center of mass of protein and drug<br>I used g_dist but I could not.<br>
I entered these commands(of course I made an index.ndx and g-dist.tpr):<br><br>I used from an typical .mdp file to generate .tpr file by below command:<br><br>grompp -c complex.gro -p complex.top -o g-dist.tpr -f g-dist.mdp -maxwarn 3<br>
then,<br>g_dist -f complex.gro -s g-dist.tpr -o g-dist.xvg <br><br>but the result was an empty g-dist.xvg and:<br><br>Fatal error:<br>Unexpected end of file in file 631LIG C12 45 -0.475 -0.514 -0.434 at line 2<br>
(Source file ../../../../src/gmxlib/confio.<div id=":1j8">c, line 725)<br>
<br>besides,I want to measure this distance befor erunning and as a vector.<br>below is a part of my complex.gro:<br> 631LIG F1 42 -0.701 -0.571 -0.151<br> 631LIG C16 43 -0.534 -0.501 -0.306<br> 631LIG H16 44 -0.491 -0.434 -0.232<br>
631LIG C12 45 -0.475 -0.514 -0.434<br> 631LIG H12 46 -0.394 -0.446 -0.459<br><br><br>thanks in advances</div>