Hi, <br><br>In order to run my simulation, I had to insert GDP parameters in ffamber94 (the force field I'm using).<br>However, I'm having a problem with GDP charge.<br>the charge of every charge group in top file should be an integer. But I'm getting a decimal charge which gives me naturally a decimal total charge of my molecule.<br>
I checked number of atoms, it's correct, their charge also. <br>But it seems it's having trouble adding charges & giving an integer charge.<br>Does anyone have an idea where is the source of the problem?<br><br>
Thanks<br><br>Carla<br>