| 19 |
|
float dielc; |
| 20 |
|
} minim_values; |
| 21 |
|
|
| 22 |
– |
EXTERN int *skip; |
| 23 |
– |
|
| 24 |
– |
void image(double *, double *, double *, int mode); |
| 22 |
|
|
| 23 |
|
void ebufcharge() |
| 24 |
|
{ |
| 47 |
|
fprintf(pcmlogfile,"\nCharge-Charge Interactions\n"); |
| 48 |
|
fprintf(pcmlogfile," At1 At2 q1 q2 Rik Eqq\n"); |
| 49 |
|
} |
| 53 |
– |
for (i=1; i <= natom; i++) |
| 54 |
– |
skip[i] = 0; |
| 50 |
|
|
| 51 |
|
for (i=1; i < natom; i++) |
| 52 |
|
{ |
| 53 |
|
if (atom[i].charge != 0.0 ) |
| 54 |
|
{ |
| 60 |
– |
for (k=0; k < MAXIAT; k++) |
| 61 |
– |
{ |
| 62 |
– |
if (atom[i].iat[k] != 0 && atom[i].bo[k] != 9) |
| 63 |
– |
skip[atom[i].iat[k]] = i; |
| 64 |
– |
} |
| 65 |
– |
for(k=0; k < attached.n13[i]; k++) |
| 66 |
– |
skip[attached.i13[k][i]] = i; |
| 67 |
– |
for(k=0; k < attached.n14[i]; k++) |
| 68 |
– |
{ |
| 69 |
– |
temp = attached.i14[k][i]; |
| 70 |
– |
skip[attached.i14[k][i]] = -i; |
| 71 |
– |
} |
| 55 |
|
|
| 56 |
|
for(j=i+1; j <= natom; j++) |
| 57 |
|
{ |
| 58 |
|
if (atom[i].use || atom[j].use) |
| 59 |
|
{ |
| 60 |
< |
if ( skip[j] != i) |
| 60 |
> |
if ( skip[i][j] != i) |
| 61 |
|
{ |
| 62 |
|
if (atom[j].charge != 0.0) |
| 63 |
|
{ |
| 93 |
|
{ |
| 94 |
|
rik = sqrt( xr*xr + yr*yr + zr*zr); |
| 95 |
|
e = cc*atom[i].charge*atom[j].charge/(units.dielec*(rik+0.05)); |
| 96 |
< |
if (skip[j] == -i) |
| 96 |
> |
if (skip[i][j] == -i) |
| 97 |
|
e *= units.chgscale; |
| 98 |
|
energies.eu += e; |
| 99 |
|
atom[i].energy += e; |
| 138 |
|
deriv.deqq[i][2] = 0.0; |
| 139 |
|
} |
| 140 |
|
|
| 158 |
– |
for (i=1; i <= natom; i++) |
| 159 |
– |
skip[i] = 0; |
| 141 |
|
|
| 142 |
|
for (i=1; i < natom; i++) |
| 143 |
|
{ |
| 144 |
|
if (atom[i].charge != 0.0 ) |
| 145 |
|
{ |
| 165 |
– |
for (k=0; k < MAXIAT; k++) |
| 166 |
– |
{ |
| 167 |
– |
if (atom[i].iat[k] != 0 && atom[i].bo[k] != 9) |
| 168 |
– |
skip[atom[i].iat[k]] = i; |
| 169 |
– |
} |
| 170 |
– |
for(k=0; k < attached.n13[i]; k++) |
| 171 |
– |
skip[attached.i13[k][i]] = i; |
| 172 |
– |
for(k=0; k < attached.n14[i]; k++) |
| 173 |
– |
skip[attached.i14[k][i]] = -i; |
| 174 |
– |
|
| 146 |
|
for(j=i+1; j <= natom; j++) |
| 147 |
|
{ |
| 148 |
|
if (atom[i].use || atom[j].use) |
| 149 |
|
{ |
| 150 |
< |
if (atom[j].charge != 0.0 && skip[j] != i ) |
| 150 |
> |
if (atom[j].charge != 0.0 && skip[i][j] != i ) |
| 151 |
|
{ |
| 152 |
|
if (atom[i].type == 5 || atom[i].type == 36) |
| 153 |
|
{ |
| 181 |
|
{ |
| 182 |
|
rik = sqrt( rik2); |
| 183 |
|
st = -cc*rdielc*atom[i].charge*atom[j].charge/(rik*(rik+0.05)*(rik+0.05)); |
| 184 |
< |
if (skip[j] == -i) |
| 184 |
> |
if (skip[i][j] == -i) |
| 185 |
|
st *= units.chgscale; |
| 186 |
|
e = cc*rdielc*atom[i].charge*atom[j].charge/(rik+0.05); |
| 187 |
< |
if (skip[j] == -i) |
| 187 |
> |
if (skip[i][j] == -i) |
| 188 |
|
e *= units.chgscale; |
| 189 |
|
|
| 190 |
|
deriv.deqq[i][0] += st*xr; |
| 194 |
|
deriv.deqq[j][0] -= st*xr; |
| 195 |
|
deriv.deqq[j][1] -= st*yr; |
| 196 |
|
deriv.deqq[j][2] -= st*zr; |
| 197 |
< |
|
| 227 |
< |
virial.virx += xr*st*xr; |
| 228 |
< |
virial.viry += yr*st*yr; |
| 229 |
< |
virial.virz += zr*st*zr; |
| 230 |
< |
|
| 197 |
> |
|
| 198 |
|
energies.eu += e; |
| 199 |
|
} |
| 200 |
|
} |
| 227 |
|
else if (field.type == MM3) |
| 228 |
|
rdn = .923; |
| 229 |
|
|
| 263 |
– |
for (j=1; j <= natom; j++) |
| 264 |
– |
skip[j] = 0; |
| 265 |
– |
|
| 266 |
– |
skip[i] = i; |
| 267 |
– |
for (k=0; k < MAXIAT; k++) |
| 268 |
– |
{ |
| 269 |
– |
if (atom[i].iat[k] != 0 && atom[i].bo[k] != 9) |
| 270 |
– |
skip[atom[i].iat[k]] = i; |
| 271 |
– |
} |
| 272 |
– |
for(k=0; k < attached.n13[i]; k++) |
| 273 |
– |
skip[attached.i13[k][i]] = i; |
| 274 |
– |
for(k=0; k < attached.n14[i]; k++) |
| 275 |
– |
{ |
| 276 |
– |
temp = attached.i14[k][i]; |
| 277 |
– |
skip[attached.i14[k][i]] = -i; |
| 278 |
– |
} |
| 230 |
|
|
| 231 |
|
if (atom[i].type == 5 || atom[i].type == 36) |
| 232 |
|
{ |
| 243 |
|
|
| 244 |
|
for (k=1; k <= natom; k++) |
| 245 |
|
{ |
| 246 |
< |
if (atom[k].charge != 0.0 && (skip[k] != i) ) |
| 246 |
> |
if (atom[k].charge != 0.0 && (skip[i][k] != i) ) |
| 247 |
|
{ |
| 248 |
|
if (atom[j].type == 5 || atom[j].type == 36) |
| 249 |
|
{ |
| 265 |
|
{ |
| 266 |
|
r = sqrt(r2); |
| 267 |
|
fik = cc*rdielc*atom[i].charge*atom[k].charge; |
| 268 |
< |
if (skip[k] == -i) |
| 268 |
> |
if (skip[i][k] == -i) |
| 269 |
|
fik *= units.chgscale; |
| 270 |
|
de = -fik/((r+0.05)*(r+0.05)); |
| 271 |
|
d2e = -2.0*de/r; |
