Explicit solvent molecular dynamics constant pressure MD
 &cntrl
   imin=0, irest=0, ntx=1,
   ntpr=1, ntwx=1, ntwr=1, nstlim=500,
   dt=0.002, ntt=3, tempi=310,
   temp0=310, gamma_ln=1.0, ig=-1,
   ntp=1, ntc=2, ntf=2, cut=9,
   ntb=2, iwrap=1, ioutfm=1,
   ntr=1,
 /
Fix heavy atoms
1.0
FIND
* N3 * *
* CT * *
* C * *
* O * *
* N * *
* OH * *
* N2 * *
* CA * *
* O2 * *
SEARCH
RES 1 371
END
Fix heavy atoms
1.0
FIND
* CC * *
* NB * *
* CR * *
* NA * *
* CW * *
* S * *
* C* * *
* CN * *
* CB * *
* SH * *
SEARCH
RES 1 371
END
END
