Dear all,

I have calculated the PIC of osmolytes using the following steps. Please correct me if i m wrong at any point.

1. First i have calculated no. Of water and osmolytes molecule within 0.4 nm of protein using gmx select command  and named it as W-local and O- local.

2. Then subtracted the no. Of W-local and O- local from to. No. Of water and osmolytes molecule in order to get no. Of bulk water and bulk osmolytes and named it as W-bulk and O-bulk.

3. Devide O-bulk by W-bulk and then multiply it by w-local.

4. Subtracted the value obtained in step 3 from O-local.

5. Averaged the whole value obtained from each frame at that distance.

6. Similarly i have calculated for other values of r and plotted the graph between PIC and r .

Please correct me if i have done any mistakes . And also the value of PIC obtained from this calculation is found to be very large approx 250. If the calculation is right can i report this value.Please reply ASAP.

Thanks