On Wed, Nov 28, 2018, 11:04 AM Chhaya Singh <chhayasingh014.gmail.com wrote:
> hey,
> I have a system which consists of protein and water. I actually simulated
> it and reached till the equilibration. I did a mistake in my input file.
> while using the settling algorithm in my mdin file.
> I used :
>
> ! Set water atom/residue names for SETTLE recognition
> watnam='TIP3', ! Water residues are named WAT
> owtnm='O', ! Water oxygens are named O
> /
>
>
> instead of I should have mentioned
> owtnm='OH2', ! Water oxygens are named O
>
>
> As I have water in the form of OH2. shall I restart my simulations from
> the beginning or can I make a change now and proceed to production run.
>
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Received on Thu Nov 29 2018 - 09:30:03 PST
