[gmx-users] Positive Potential Energy after equilibration

[Satish Kamath]

Hi gmx users, 

I'm trying to create an equilibrated 2,3 dihydroxynaphthalene solvent box. I
used PRODRG2 server to create an itp file from the 
downloaded pdb file. I used genbox to insert the solvent randomly into a 5
nm cubic box. Then I energy minimised it and did NVT and NPT equilibration
on the box. Both ran successfully but my system potential energy averages to
2.01e+4 after NPT. The temperature I used was 450 K which is well beyond its
melting point and pressure I used was 1 bar. The force field I used was
GROMOS53a6. Similar results were obtained when the above procedure was
applied on beta naphthol. Can someone help me find where exactly have I gone
wrong? Thank you for your help in advance. 

Satish Kamath 
IISc Bangalore 
India


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