Hi and thank you! This cleared the situation. I didn't care about comm-mode but only set comm-grps...<br><br>And let me one more question. Is there any possibility to define a constant velocity of my rigid wall, not an acceleration?<br>
<br>Vitaly<br><br>
>Hi, have you set comm-mode = None? If no, you can set it and try again.<br>
<br>
<br>
>Hello,<br>
<br>
<br>
<br>
>I want to simulate a rigid plate (wall) moving along one direction and<br>
<br>
>reflecting all the particles it meets.<br>
<br>
<br>
<br>
>I have made a potential only for repulsion which acts at the distances<br>
<br>
>less than 1 nm (and equals zero at bigger ones) and bound it to a<br>
<br>
>particle. If the plate is immovable everything goes OK. To make it go<br>
<br>
>I use<br>
<br>
<br>
<br>
>acc-grps = WAL<br>
<br>
>accelerate = 0 0 1<br>
<br>
<br>
<br>
>where the acceleration is in [nm/ps2] (from the gmx manual 4.0).<br>
<br>
<br>
<br>
>To make a plate motion insensitive to the molecules it reflects, its<br>
<br>
>mass was set to a very big value. But during the following run the<br>
<br>
>plane moved very slowly while all other particles in the system have<br>
<br>
>obtained an acceleration at the same direction. Even those ones which<br>
<br>
>are to far to interact with a plate. Why? Then if the mass of the<br>
<br>
>plate is reduced the above effect is not so pronounced but then the<br>
<br>
>plate becomes very sensible to the interactions, so its motion is not<br>
<br>
>as we want...<br>
<br>
>If the acceleration is given in [nm/ps2], how the mass can influence<br>
<br>
>the motion? I thought this value is just added to the value obtained<br>
<br>
>from the interations, but it's evidently not true here.<br>
<br>
<br>
<br>
>Please let me know if it's possible in gromacs to make such moving<br>
<br>
>plate I described and if so, what is a good practice to simulate this<br>
<br>
>effect?<br>
<br>
<br>